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

• ChemBase编号: 126552
• 分子式: C27H44O
• 平均质量: 384.63766
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

• CAS号: 67-97-0
• EC号: 200-673-2
• PubChem SID: 162220884
• PubChem CID: 22811020
• ATC码: A11CC05
• CHEMBL: 1042
• Chemspider ID: 9058792
• DrugBank ID: DB00169
• 美国药典/FDA物质标识码: 1C6V77QF41
• 维基百科标题: Cholecalciferol

理论计算性质

• Acid pKa: 18.384342
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.1254606
• LogD (pH = 7.4): 7.1254606
• Log P: 7.1254606
• 摩尔折射率: 123.2245 cm^3
• 极化性: 48.251457 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: White, needle-like crystals
• 熔点: 83–86 °C