(1S)-3-{2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

• ChemBase ID: 126325
• Molecular Formular: C27H44O2
• Molecular Mass: 400.63706
• Monoisotopic Mass: 400.33413065
• SMILES: O[C@@H]1C/C(=C\C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(O)(C)C)C)/C(=C)CC1
• Canonical SMILES: O[C@H]1CCC(=C)/C(=C/C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCCC(O)(C)C)C)C)/C1
• InChI: InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/t20-,23+,24-,25+,27-/m1/s1
• InChIKey: JWUBBDSIWDLEOM-DLBXBJKMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-3-{2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• IUPAC Traditional name: (1S)-3-{2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• Synonyms: 25-Hydroxyvitamin D3; 25-Hydroxycholecalciferol; Calcifediol; Calcifediol

Database IDs

• CAS Number: 19356-17-3
• PubChem SID: 162220663
• PubChem CID: 24779641; 5283731
• ATC CODE: A11CC06
• CHEMBL: 1222
• Chemspider ID: 4446820
• DrugBank ID: DB00146
• MeSH Name: Calcifediol
• Unique Ingredient Identifier: T0WXW8F54E
• Wikipedia Title: Calcifediol

CALCULATED PROPERTIES

• Acid pKa: 18.384342
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 5.654346
• LogD (pH = 7.4): 5.654346
• Log P: 5.654346
• Molar Refractivity: 125.0606 cm^3
• Polarizability: 48.829468 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false