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

CAS: 113082-99-8 Cat. No.: C647885 Molecular Weight: 412.6 EC Number: 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

Overview

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

Form:Solid

Specifications

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

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

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

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ACTIVATOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Molecular Weight: 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
    • Class Steroids and steroid derivatives
      • Subclass Vitamin D and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : ≥ 100 mg/mL (242.37 mM)
• Molecular Weight: 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

References

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]