(1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol

• ChemBase编号: 130160
• 分子式: C29H48O
• 平均质量: 412.69082
• 单一同位素质量: 412.37051616
• SMILES: O[C@@H]1C/C(=C\C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CC[C@H](CC)C(C)C)C)/C(=C)CC1
• Canonical SMILES: CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C/C=C/1\C[C@@H](O)CCC1=C)C
• InChI: InChI=1S/C29H48O/c1-7-23(20(2)3)12-10-22(5)27-16-17-28-24(9-8-18-29(27,28)6)13-14-25-19-26(30)15-11-21(25)4/h13-14,20,22-23,26-28,30H,4,7-12,15-19H2,1-3,5-6H3/t22-,23+,26+,27-,28+,29-/m1/s1
• InChIKey: RMDJVOZETBHEAR-PKHQGMSTSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-3-{2-[(1R,3aS,7aR)-1-[(2R,5S)-5-ethyl-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,5S)-5-ethyl-6-methylheptan-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexan-1-ol
• 别名: Vitamin D5

登记号

• CAS号: 71761-06-3
• PubChem SID: 162224444
• PubChem CID: 71308301; 9547700
• Chemspider ID: 7826639
• 维基百科标题: Vitamin_D5

理论计算性质

• Acid pKa: 18.384342
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.8570485
• LogD (pH = 7.4): 7.8570485
• Log P: 7.8570485
• 摩尔折射率: 132.3741 cm^3
• 极化性: 51.945065 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false