(1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol , Vitamin D receptor agonist, CAS No.118753633, Vitamin D receptor agonist

CAS: 118753633 Cat. No.: R671312 Molecular Weight: 440.7

Synonyms

CHEMBL3545094 | SCHEMBL17637812

Storage

Room temperature

Specifications

Synonyms

CHEMBL3545094 | SCHEMBL17637812

Storage

Room temperature

Action Type

AGONIST

Mechanism of action

Vitamin D receptor agonist

Product Properties

• ALogP: 4.7

Names and Identifiers

• Canonical Smiles: CCC(CC)(C=CCC(C)C1=CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)O
• IUPAC Name: (1R,3S,5Z)-5-[(2E)-2-[(7aS)-1-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• InChIKey: XDBOQJCMEXOPMU-BAHYQGKPSA-N
• INCHI: 1S/C29H44O3/c1-6-29(32,7-2)17-8-10-20(3)25-14-15-26-22(11-9-16-28(25,26)5)12-13-23-18-24(30)19-27(31)21(23)4/h8,12-14,17,20,24,26-27,30-32H,4,6-7,9-11,15-16,18-19H2,1-3,5H3/b17-8+,22-12+,23-13-/t20-,24+,26?,27-,28+/m0/s1
• Isomeric SMILES: CCC(CC)(/C=C/C[C@H](C)C1=CCC\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
• Molecular Weight: 440.7
• Reaxy-Rn: 48560913
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=48560913&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 Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Tertiary alcohol - 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