16,17-alpha Epoxypregnenolon - ≥97% , CAS No.974-23-2

CAS: 974-23-2 Cat. No.: E108046 Summenformel: C₂₁H₃₀O₃ Molekulargewicht: 330.46 EG-Nummer: 213-548-2

QUALITÄT & REINHEIT ≥97%

Synonyms

3-(2,4-Difluorphenyl)prop-2-ensäure | EINECS 213-548-2 | W-100107 | SCHEMBL9622417 | 1-[(1R,2S,4R,6S,7S,10S,11R,14S)-14-Hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0(2),?.0?,?.0(1)(1),(1)?]octadec-16-en-6-yl]ethan-1-on | Pregn-5-en-20-on, 16alpha,17

Storage

Lagerung bei -20°C

Shipped In

Eistruhe + Eispads

Spezifikationen

Synonyme

3-(2,4-Difluorphenyl)prop-2-ensäure | EINECS 213-548-2 | W-100107 | SCHEMBL9622417 | 1-[(1R,2S,4R,6S,7S,10S,11R,14S)-14-Hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.0(2),?.0?,?.0(1)(1),(1)?]octadec-16-en-6-yl]ethan-1-on | Pregn-5-en-20-on, 16alpha,17

Spezifikationen & Reinheit

≥97%

Storage

Lagerung bei -20°C

Verschickt in

Eistruhe + Eispads

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

504756204

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504756204

Kanonisches Lächeln

CC(=O)C12C(O1)CC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C

IUPAC Name

1-[(1R,2S,4R,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone

InChIKey

UQVIXFCYKBWZPJ-XXHSLLPRSA-N

INCHI

1S/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1

Isomere SMILES

CC(=O)[C@]12[C@H](O1)C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

WGK Deutschland

3

Molekulargewicht

330.46

Reaxy-Rn

293418

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=293418&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Steroids and steroid derivatives
      • Subclass Pregnane steroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: 20-oxosteroids 3-beta-hydroxy delta-5-steroids 3-beta-hydroxysteroids Delta-5-steroids Naphthopyrans Naphthalenes Pyrans Oxanes Secondary alcohols Cyclic alcohols and derivatives Ketones Oxacyclic compounds Dialkyl ethers Epoxides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-hydroxy-delta-5-steroid - 3-hydroxysteroid - Hydroxysteroid - 3-beta-hydroxysteroid - 3-beta-hydroxy-delta-5-steroid - Oxosteroid - Delta-5-steroid - Naphthopyran - Naphthalene - Oxane - Pyran - Cyclic alcohol - Secondary alcohol - Ketone - Dialkyl ether - Oxirane - Ether - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Alcohol - Carbonyl group - Aliphatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• External Descriptors: Not available

Data sources

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.

DOI: 10.1186/s13321-016-0174-y

Zugehörige Ziele (menschlich)

CYP17A1 Tclin Steroid 17-alpha-hydroxylase/17,20 lyase (2 Activities)

Discover Target: CYP17A1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 330.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 330.219 Da
• Monoisotopic Mass: 330.219 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 639.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 974-23-2, the molecular formula is C21H30O3, and the molecular weight is 330.46 g/mol. InChIKey UQVIXFCYKBWZPJ-XXHSLLPRSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.