(1S,2R,5S,10S,11S,14R,15R)-14-[(2R)-5,5-diphenylpent-4-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase编号: 180619
• 分子式: C36H46O
• 平均质量: 494.74984
• 单一同位素质量: 494.35486609
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)CC[C@@H]1[C@@H](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([C@H]3CC[C@@H]2[C@@H](C/C=C(/c2ccccc2)\c2ccccc2)C)C)C1)C
• InChI: InChI=1S/C36H46O/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/h4-13,15-16,25,29,31-34,37H,14,17-24H2,1-3H3/t25-,29+,31+,32-,33+,34+,35+,36-/m1/s1
• InChIKey: ZSDQQAARIIJNOV-QHMYUHACSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,11S,14R,15R)-14-[(2R)-5,5-diphenylpent-4-en-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,11S,14R,15R)-14-[(2R)-5,5-diphenylpent-4-en-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: 164236529
• PubChem CID: 16395020

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 8.669082
• LogD (pH = 7.4): 8.669082
• Log P: 8.669082
• 摩尔折射率: 166.2312 cm^3
• 极化性: 61.54746 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds