(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编号: 126325
• 分子式: C27H44O2
• 平均质量: 400.63706
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (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
• 别名: 25-Hydroxyvitamin D3; 25-Hydroxycholecalciferol; Calcifediol; Calcifediol

登记号

• CAS号: 19356-17-3
• PubChem SID: 162220663
• PubChem CID: 5283731; 24779641
• ATC码: A11CC06
• CHEMBL: 1222
• Chemspider ID: 4446820
• DrugBank ID: DB00146
• 医学主题词(MeSH): Calcifediol
• 美国药典/FDA物质标识码: T0WXW8F54E
• 维基百科标题: Calcifediol

理论计算性质

• Acid pKa: 18.384342
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.654346
• LogD (pH = 7.4): 5.654346
• Log P: 5.654346
• 摩尔折射率: 125.0606 cm^3
• 极化性: 48.829468 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false