(2R,15R)-14-(5,5-diphenylpent-4-en-2-yl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase编号: 181539
• 分子式: C38H48O2
• 平均质量: 536.78652
• 单一同位素质量: 536.36543078
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)C)CC4)C)CC2)CCC1C(C/C=C(/c1ccccc1)\c1ccccc1)C)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CCC2C(C/C=C(/c2ccccc2)\c2ccccc2)C)C)C1)C
• InChI: InChI=1S/C38H48O2/c1-26(15-17-32(28-11-7-5-8-12-28)29-13-9-6-10-14-29)34-19-20-35-33-18-16-30-25-31(40-27(2)39)21-23-37(30,3)36(33)22-24-38(34,35)4/h5-14,16-17,26,31,33-36H,15,18-25H2,1-4H3/t26?,31?,33?,34?,35?,36?,37-,38+/m0/s1
• InChIKey: FIKZWGMDCFPVDM-FRMDITGBSA-N

名称和登记号

名称

• IUPAC标准名: (2R,15R)-14-(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-yl acetate
• IUPAC传统名: (2R,15R)-14-(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-yl acetate

登记号

• PubChem SID: 164237449
• PubChem CID: 16395224

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 9.110208
• LogD (pH = 7.4): 9.110208
• Log P: 9.110208
• 摩尔折射率: 175.3827 cm^3
• 极化性: 65.33464 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 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