(1S,2R,5S,10S,14R,15S)-14-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase编号: 182866
• 分子式: C36H44O
• 平均质量: 492.73396
• 单一同位素质量: 492.33921603
• SMILES: [C@@]12(C([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)CC[C@@H]1/C(=C\C=C(/c1ccccc1)\c1ccccc1)/C)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2(C3CC[C@@H]2/C(=C\C=C(/c2ccccc2)\c2ccccc2)/C)C)C1)C
• InChI: InChI=1S/C36H44O/c1-25(14-16-30(26-10-6-4-7-11-26)27-12-8-5-9-13-27)32-18-19-33-31-17-15-28-24-29(37)20-22-35(28,2)34(31)21-23-36(32,33)3/h4-16,29,31-34,37H,17-24H2,1-3H3/b25-14-/t29-,31-,32+,33?,34-,35-,36+/m0/s1
• InChIKey: WIDIORLKUZCAMX-HNSPOJBCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,14R,15S)-14-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC传统名: (1S,2R,5S,10S,14R,15S)-14-[(2Z)-5,5-diphenylpenta-2,4-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol

登记号

• PubChem SID: 164238776
• PubChem CID: 16395551

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 8.263503
• LogD (pH = 7.4): 8.263503
• Log P: 8.263503
• 摩尔折射率: 167.0812 cm^3
• 极化性: 61.3153 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Stereoisomers
• 分类: Rare Derivatives of Natural Compounds