Calcipotriol Impurity C - ≥99% , CAS No.113082-99-8

CAS: 113082-99-8 Cat. No.: C647885 Summenformel: C₂₇H₄₀O₃ Molekulargewicht: 412.6 EG-Nummer: 688-307-1

GRADE & PURITY ≥99%

Synonyms

1,3-Cyclohexanediol, 5-((2E)-2-((1R,3aS,7aR)-1-((1R,2E,4S)-4-cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-, (1S,3S,5E)- | BRD-K56429665-001-03-9 | (1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Übersicht

Calcipotriol Impurity C is the impurity of Calcipotriol, Calcipotriol is a ligand of VDR-like receptors.Target: VDR

Form:Solid

Specifications

Synonyme

1,3-Cyclohexanediol, 5-((2E)-2-((1R,3aS,7aR)-1-((1R,2E,4S)-4-cyclopropyl-4-hydroxy-1-methyl-2-buten-1-yl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methylene-, (1S,3S,5E)- | BRD-K56429665-001-03-9 | (1S,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R,2E,4

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

Calcipotriol Impurity C is the impurity of Calcipotriol, Calcipotriol is a ligand of VDR-like receptors.\nTarget: VDR

Storage

Store at 2-8°C,Protected from light,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Aktionsart

ACTIVATOR

Reinheit

≥99%

Namen und Kennungen

• Kanonisches Lächeln: CC(C=CC(C1CC1)O)C2CCC3C2(CCCC3=CC=C4CC(CC(C4=C)O)O)C
• IUPAC Name: (1R,3S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• InChIKey: LWQQLNNNIPYSNX-GMGGYIQASA-N
• INCHI: 1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10+/t17-,22-,23-,24+,25-,26+,27-/m1/s1
• Isomere SMILES: C[C@H](/C=C/[C@H](C1CC1)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C\4/C[C@H](C[C@@H](C4=C)O)O)C
• Molekulargewicht: 412.6
• Reaxy-Rn: 41057872
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=41057872&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Vitamin D and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Vitamin D and derivatives
• Alternative Parents: Triterpenoids Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as vitamin d and derivatives. These are compounds containing a secosteroid backbone, usually secoergostane or secocholestane.
• 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)

VDR Tclin Vitamin D3 receptor (1 Activities)

Discover Target: VDR

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

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: DMSO : ≥ 100 mg/mL (242.37 mM)
• Molekulargewicht: 412.600 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 412.298 Da
• Monoisotopic Mass: 412.298 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 743.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 3
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 3
• Covalently-Bonded Unit Count: 1

Referenzen

1. Jingjing Xiang, Liangliang Cai, Qin Wang, Yonghong Zhu, Yong Han.  (2025)  Research on detection methods of related substances and degradation products of the antitumor drug selpercatinib.  Frontiers in Chemistry,      [PMID:39872362] [10.3389/fchem.2024.1534132]

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C, protected from light, under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. 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 113082-99-8, the molecular formula is C27H40O3, and the molecular weight is 412.6 g/mol. InChIKey LWQQLNNNIPYSNX-GMGGYIQASA-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.