(2R,15R)-14-(5-hydroxy-5-phenylhexan-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase编号: 181050
• 分子式: C31H46O2
• 平均质量: 450.69574
• 单一同位素质量: 450.34978071
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(CC4)O)C)CC2)CCC1C(CCC(c1ccccc1)(O)C)C)C
• Canonical SMILES: OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2C(CCC(c2ccccc2)(O)C)C)C)C1)C
• InChI: InChI=1S/C31H46O2/c1-21(14-19-31(4,33)22-8-6-5-7-9-22)26-12-13-27-25-11-10-23-20-24(32)15-17-29(23,2)28(25)16-18-30(26,27)3/h5-10,21,24-28,32-33H,11-20H2,1-4H3/t21?,24?,25?,26?,27?,28?,29-,30+,31?/m0/s1
• InChIKey: YTYFNWLHEUUCIW-GARHCPNESA-N

名称和登记号

名称

• IUPAC标准名: (2R,15R)-14-(5-hydroxy-5-phenylhexan-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: (2R,15R)-14-(5-hydroxy-5-phenylhexan-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: 164236960
• PubChem CID: 16395117

理论计算性质

• Acid pKa: 14.320615
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 6.564871
• LogD (pH = 7.4): 6.564871
• Log P: 6.564871
• 摩尔折射率: 137.7156 cm^3
• 极化性: 54.49376 Å^3
• 极化表面积: 40.46 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