elocalcitol - Moligand™ , Agonist of Vitamin D receptor, CAS No.199798-84-0, Agonist of Vitamin D receptor

CAS: 199798-84-0 Cat. No.: E610103 PubChem CID: 11396600

GRADE & PURITY Moligand™

Synonyms

Cyclohexanol, 3-((1-(5-ethyl-5-hydroxy-1-methyl-3-heptenyl)-3,3a,5,6,7,7a-hexahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-5-fluoro-4-methylene-, (3aS-(1(1R*,3E),3aalpha,4E(1S*,3Z,5R*),7abeta))- | AKOS025312296 | 1S,3R,5Z,7E,23E)-1-FLUORO-26,27-DIHOMO-9

Storage

Room temperature

Specifications

Synonyms

Cyclohexanol, 3-((1-(5-ethyl-5-hydroxy-1-methyl-3-heptenyl)-3, 3a, 5, 6, 7, 7a-hexahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-5-fluoro-4-methylene-, (3aS-(1(1R*, 3E), 3aalpha, 4E(1S*, 3Z, 5R*), 7abeta))- | AKOS025312296 | 1S, 3R, 5Z, 7E, 23E)-1-FLUORO-26, 27-DIHOMO-9

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of Vitamin D receptor

Names and Identifiers

• Canonical Smiles: CCC(/C=C/C[C@@H](C1=CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)F)C)(CC)O
• IUPAC Name: (1R,3Z,5S)-3-[(2E)-2-[(3aS,7aS)-1-[(E,2S)-6-ethyl-6-hydroxyoct-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-fluoro-4-methylidenecyclohexan-1-ol
• InChIKey: LRLWXBHFPGSUOX-GJQYOBCGSA-N
• INCHI: 1S/C29H43FO2/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(31)19-27(30)21(23)4/h8,12-14,17,20,24,26-27,31-32H,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=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)F)O)C)O
• PubChem CID: 11396600

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 Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - 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)

Chemical and Physical Properties

• Molecular Weight: 442.600 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 442.325 Da
• Monoisotopic Mass: 442.325 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 813.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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