This compound belongs to the class of organic compounds known as delta-5-steroids. These are steroids containing a double bond between positions 5 and 6.
External Descriptors
Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Zertifikate (CoA, COO, BSE/TSE und Analyse-Diagramm)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemische und physikalische Eigenschaften
Molekulargewicht
424.700 g/mol
XLogP3
8.700
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
424.371 Da
Monoisotopic Mass
424.371 Da
Topological Polar Surface Area
17.100 Ų
Heavy Atom Count
31
Formal Charge
0
Complexity
818.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
8
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Lösungsrechner
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Application Protocols
No validated application protocols are supplied in the Product Data for this item.
General handling for screening compounds (not item-specific)
Prepare a 10–50 mM stock in dry DMSO; vortex and sonicate if needed.
Filter through 0.2 µm PTFE before plating for assays.
Store aliquots to avoid repeated freeze–thaw; record preparation date and concentration confirmation (UV/qNMR).
For biochemical/cell assays, perform vehicle controls and concentration-response curves (e.g., 10-point, 1:3 serial dilutions).
Biological Roles
Item-specific biological role: Not specified for this item; no validated endogenous role provided in the Product Data.
General context for small-molecule libraries
Such compounds are commonly used as chemical probes, screening hits, or SAR starting points in biochemical, cell-based, or target-agnostic assays.
Prior to biological use, verify purity and absence of reactive impurities (e.g., aldehydes, peroxides, residual metals) that could confound assay readouts.
Practical assay considerations (general)
Prepare DMSO stocks (e.g., 10–50 mM) and dilute into assay buffer/media maintaining consistent final DMSO across wells.
Include orthogonal counterscreens to detect non-specific effects (detergent sensitivity, redox cycling, fluorescence interference).
If a carbonyl is present (suggested by name but not confirmed), evaluate Schiff-base formation or covalent reactivity in protein assays.
Data integrity
Document exact lot, stock concentration verification (by UV or qNMR), and stability data. Track freeze–thaw cycles and storage duration.
No clinical or therapeutic claims are made; for research use only as indicated in the Product Data.
Buffer Applications
Hancolupenone is a discrete small organic molecule, not a buffering reagent. It is not typically used to establish or maintain pH in biochemical systems.
If used in biological assays, prepare in assay-compatible buffers (e.g., PBS, HEPES) with appropriate co-solvent (often ≤1% DMSO) to solubilize the compound.
Verify compound stability in the chosen buffer by LC–MS/HPLC over the assay time course.
Green Alternatives
This section is typically relevant to solvent or reagent selection. For Hancolupenone (a small-molecule library member), no process-scale use or solvent-intensive transformation is specified. If you employ this compound in synthesis or purification, consider greener media and workflows in a general sense:
Solvent substitution (general)
Replace chlorinated solvents with ethyl acetate, 2-MeTHF, CPME, or MeCN when compatible with solubility and selectivity.
Prefer alcohols (MeOH, EtOH, i-PrOH) or water/co-solvent systems where feasible.
Workup and purification
Minimize silica usage via crystallization or catch-and-release techniques; employ supercritical CO2 or simulated moving bed when applicable.
Energy and scale
Conduct reactions at ambient temperature/pressure when possible; explore photoredox or electrochemistry in benign solvents.
Waste reduction
Design high-atom-economy derivatizations and telescoped sequences if modifying the molecule.
All guidance above is general and not specific to this item’s structure; consult actual solubility/stability data before implementation.
Pharmaceutical Uses
No pharmacopeial/excipient status or formulation role is specified for this item. As supplied, Hancolupenone is offered for research use only and is not intended for human or veterinary use.
General R&D context (not item-specific)
Small-molecule library members may be used in pre-formulation research to assess solubility, permeability, and stability characteristics.
If evaluating formulation feasibility, screen solubilization approaches such as cosolvents (EtOH/PG), lipid vehicles, or cyclodextrin inclusion—ensuring all studies remain in a non-clinical research setting.
Documentation
Maintain full traceability (lot numbers, purity, residual solvents) and stability data if used as an internal standard or reference in development labs.
No clinical indications, dosing, or therapeutic claims are provided or implied.
Physical Properties
Item-specific specifications
Appearance: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
Melting point / Boiling point: Not specified for this item; refer to CoA/Spec Sheet.
Density, refractive index, UV cutoff: Not specified for this item; refer to CoA/Spec Sheet.
Solubility: Not specified for this item; refer to CoA/Spec Sheet.
Literature/general considerations (not specific to this item)
For hydrophobic small molecules, common solubility vehicles include DMSO, DMF, or ethanol; buffered aqueous stocks often require co-solvents or cyclodextrins.
If phenolic or carbonyl functionality is present (implied by the “-one” suffix), UV–vis absorption in the near-UV may occur; quantify by measuring an actual spectrum to set HPLC/UPLC diode-array monitoring wavelengths.
Thermal behavior should be empirically determined (DSC/TGA) prior to scale-up or long-term storage; many library compounds are solids with MP spanning 60–250 °C, but this is a general statement and not item-specific.
Practical guidance
Establish a small solubility screen (water, PBS, MeOH, MeCN, DMSO) at 1–10 mg/mL, recording clarity and stability over 24 h.
If using for screening, prepare concentrated DMSO stocks (e.g., 10–50 mM) and dilute into assay buffers to ≤1% DMSO final, unless assay tolerates more.
Quality and Grades
Item-specific grade/purity: Not specified for this item; refer to CoA/Spec Sheet for purity, residual solvents, and analytical criteria (e.g., HPLC area %, NMR).
Typical characterization package for small-molecule library compounds (general guidance)
Identity confirmation: 1H/13C NMR, HRMS or accurate-mass LC–MS; optional IR.
Purity assessment: HPLC/UPLC with UV or ELSD; orthogonal checks (qNMR) are recommended for reference material preparation.
Water/volatiles: KF for water content; GC for residual solvents (if applicable).
Interpreting common grades (general, not item-specific)
Screening/compound library: Sufficient purity for HTS/biochemical assays (often ≥90–95% by HPLC), but verify per lot.
Analytical/reagent grade: Tighter control of inorganic/organic impurities; lower background for spectroscopic methods.
What to request for this SKU
CoA with chromatographic purity, method details (column, gradient, detection λ), and spectral attachments.
Lot-specific storage advice if any sensitivity (e.g., to light, moisture) is observed during QC.
Note on stabilizers and inhibitors
None indicated in Product Data. If present in a lot, it will be declared on the CoA/Spec Sheet and may impact biological assays or polymerizations.
Reaction and Applications
Manufacturer applications: Not provided in Product Data.
Likely usage context (general, not item-specific)
As a member of a small-molecule/compound library, Hancolupenone may be used as a screening entity or synthetic reference standard.
If structural motifs include a ketone (implied by “-one”), derivatization options typically include oxime/hydrazone formation, reductive amination, or reduction to alcohols; however, the presence of such functionality for this item is not confirmed.
Practical notes for handling in synthesis (general)
Confirm functional groups by NMR/LC–MS before planning transformations.
Run small-scale test reactions to assess reactivity, especially if stereochemistry or sensitive motifs are present.
Monitor reactions by LC–MS to avoid over-reduction/over-oxidation of carbonyls if applicable.
Analytical and reference uses
May serve as a spike/recovery control, retention time marker, or comparator in SAR studies once identity and purity are confirmed.
Reporting and documentation
Record exact lot number, solvents, and assay conditions when using in any screening or synthetic campaign to ensure reproducibility.
Reaction Conditions
No specific reaction conditions are provided for this item. If you intend to derivatize or transform Hancolupenone, determine conditions empirically once the structure and functional groups are verified.
General guidance (not item-specific)
Carbonyl transformations: Typically 0–25 °C in alcohols, MeCN, or THF with acid/base catalysis as appropriate; monitor by TLC/LC–MS.
Reductive amination: Mild hydrogenation (Pd/C, H2) or NaBH3CN/NaBH(OAc)3 in MeOH/DCE at 0–25 °C.
Oxime/hydrazone formation: Hydroxylamine or hydrazine derivatives in ethanol or acetate buffer, often with mild acid catalysis.
Purification: Flash chromatography on silica with hexanes/EtOAc or DCM/MeOH systems; confirm purity by HPLC.
Analytical controls
Use authentic standards or spiking to confirm product identity.
Record full conditions (solvent, temperature, equivalents, time) and provide LC–MS/HPLC traces in notebooks.
These are literature-style norms and not specifications for this product.
Safety and Handling
Product Data safety fields
Signal word: Not specified for this item; refer to SDS.
H-statements and GHS classification: Not specified for this item; refer to SDS.
Pictograms: Not specified for this item; refer to SDS.
General laboratory precautions (not item-specific; follow institutional EHS policies)
Wear appropriate PPE: lab coat, safety glasses or goggles, and suitable chemically resistant gloves.
Handle in a fume hood to avoid inhalation of dusts/aerosols and to control solvent vapors used for dissolution.
Avoid contact with strong oxidizers and strong bases/acids until compatibility is known.
First-aid overview (consult SDS for authoritative instructions)
Skin/eyes: Rinse with copious water for at least 15 minutes; remove contaminated clothing; seek medical evaluation if irritation persists.
Inhalation: Move to fresh air; monitor for respiratory symptoms; seek medical attention if symptomatic.
Ingestion: Rinse mouth; do not induce vomiting unless directed by medical personnel; obtain medical advice.
Spill and waste
Small spills: Absorb with inert material, collect in a suitable waste container, and wipe area with compatible solvent.
Disposal: Collect all waste in properly labeled organic waste streams per local regulations.
Stability and incompatibilities
No item-specific stabilizer or incompatibility data provided. Until confirmed, store away from heat/light and segregate from oxidizers.
Solvent Selection
Item-specific solubility/miscibility: Not specified for this item; determine empirically.
General strategy for small-molecule library compounds
Primary stock solvents: DMSO (common for HTS), DMF, or ethanol depending on polarity and stability.
Secondary vehicles for synthesis and purification: MeCN, THF, dichloromethane, methanol, and toluene as dictated by functional groups.
Practical decision points
If the compound is nonpolar/aromatic, start with DMSO, DMF, or CHCl3; if polar or ionizable, try MeOH/MeCN or buffered aqueous with co-solvent.
For assay dilution, maintain final DMSO ≤1% unless the assay tolerates higher; include vehicle controls.
Small comparison (general, not item-specific)
DMSO: maximal solubilizing power; may affect enzyme activity at >1–2%.
MeCN: LC–MS friendly; lower solvating power for hydrophobic cores.
EtOH: useful for biological assays with lower toxicity than DMF; can alter membrane integrity at higher %.
Tips
Filter stocks (0.2 µm PTFE) to remove particulates.
Verify stability in chosen solvent over time (HPLC re-check after 24–72 h at RT and refrigerated conditions).
Storage and Reconstitution
Storage (from Product Data)
Recommended storage: Room temperature.
Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
General best practices (not item-specific)
Protect from excessive heat, humidity, and direct light. Store in a tightly closed container with desiccant if hygroscopicity is suspected.
For extended storage, consider refrigeration (2–8 °C) in the dark if stability data are limited, unless the item is known to crystallize/cake adversely.
Reconstitution
Solvents: Begin with dry DMSO to prepare concentrated stocks (e.g., 10–50 mM). If water solubility is required, dilute an aliquot of the DMSO stock into buffer, keeping final DMSO low (≤1%).
Document solvent lot, final concentration, and date. Verify concentration by UV (if chromophore known) or qNMR against an internal standard.
Freeze–thaw guidance
Aliquot working stocks to minimize freeze–thaw cycles; many small molecules are stable when frozen at −20 to −80 °C in DMSO, but confirm experimentally for this item.
Shelf life
Not specified for this item; refer to CoA/Spec Sheet and monitor by periodic HPLC/LC–MS checks during use.
Research use note
For research use only (as provided in Product Data).
Structure and Identity
Item-specific identifiers (from Product Data)
CAS: 132746-04-4
CID (PubChem): 195724
InChIKey: 388158 (as provided; note this is shorter than a standard InChIKey)
SMILES: Not specified for this item; refer to CoA/Spec Sheet.
Chemical name: Hancolupenone (trivial name per product title)
Molecular formula: Not specified for this item; refer to CoA/Spec Sheet.
Molecular weight: Not specified for this item; refer to CoA/Spec Sheet.
Structural features (general note)
The name “Hancolupenone” suggests a small-molecule organic compound (non-polymeric) suitable for inclusion in small-molecule/compound libraries. Specific functional groups, ring systems, and stereochemistry are not provided in the Product Data.
Without SMILES/InChI, a definitive 2D description (e.g., number of rings, presence of heteroatoms, oxidation state) cannot be confirmed for this catalog item.
Practical identity guidance
For unambiguous structure confirmation, consult the Certificate of Analysis (CoA), Spectral Data (NMR/HRMS/IR), or the Spec Sheet associated with the shipped lot. If needed, verify against the cited CAS and PubChem CID in primary literature or databases.
Traceability
Ensure that any internally generated identifiers (lot/batch numbers) are linked to the CAS and catalog SKU (H973361) for QA/QC documentation and method development records.
Synthetic Utility
Item-specific reactivity: Not specified for this item; functional groups and protecting-group strategies cannot be defined without structural details.
General considerations for potential carbonyl-containing small molecules (inferred only from name; not confirmed for this item)
Carbonyl derivatizations: formation of oximes/hydrazones, imines (with amines), or reductive amination to access amines.
Reductions: NaBH4/LiAlH4 or catalytic hydrogenation to convert ketones to alcohols; selectivity must be verified experimentally.
Carbon–carbon bond formation: enolate or enamine chemistry if an α-proton is present (aldol, Michael additions)—again contingent on actual structure.
Practical workflow
Confirm structure by NMR and MS prior to any transformation.
Use small test reactions (5–20 mg) to profile stability toward acids/bases and common catalysts.
If chiral, assess enantiopurity/epimerization risk through chiral HPLC.
All points above are general synthetic tactics and not claims about the confirmed structure of this catalog item.
Target Specificity
No target, antigen, or biochemical specificity is provided for this catalog item.
For screening use, treat Hancolupenone as target-agnostic unless you have independent literature identifying a molecular target for the same CAS/CID. Validate any observed activity with orthogonal assays to rule out assay interference or non-specific mechanisms.
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