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

• ChemBase ID: 126552
• Molecular Formular: C27H44O
• Molecular Mass: 384.63766
• Monoisotopic Mass: 384.33921603
• SMILES: O[C@@H]1C/C(=C\C=C/2\CCC[C@]3(C2CC[C@@H]3[C@H](C)CCCC(C)C)C)/C(=C)CC1
• Canonical SMILES: CC(CCC[C@H]([C@H]1CCC2[C@]1(C)CCC/C/2=C/C=C/1\C[C@@H](O)CCC1=C)C)C
• InChI: InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/t21-,24+,25-,26?,27-/m1/s1
• InChIKey: QYSXJUFSXHHAJI-CJJWQTMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-3-{2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• IUPAC Traditional name: (1S)-3-{2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• Synonyms: vitamin D₃; activated 7-dehydrocholesterol.; Cholecalciferol

Database IDs

• CAS Number: 67-97-0
• EC Number: 200-673-2
• PubChem SID: 162220884
• PubChem CID: 22811020
• ATC CODE: A11CC05
• CHEMBL: 1042
• Chemspider ID: 9058792
• DrugBank ID: DB00169
• Unique Ingredient Identifier: 1C6V77QF41
• Wikipedia Title: Cholecalciferol

CALCULATED PROPERTIES

• Acid pKa: 18.384342
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.1254606
• LogD (pH = 7.4): 7.1254606
• Log P: 7.1254606
• Molar Refractivity: 123.2245 cm^3
• Polarizability: 48.251457 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White, needle-like crystals
• Melting Point: 83–86 °C