(2R,13R,15S)-14-benzoyl-2,15-dimethyl-13-phenyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl acetate

• ChemBase编号: 183508
• 分子式: C34H40O3
• 平均质量: 496.6796
• 单一同位素质量: 496.29774514
• SMILES: [C@]12(C([C@@H](CC1C1C([C@@]3(C(=CC1)CC(OC(=O)C)CC3)C)CC2)c1ccccc1)C(=O)c1ccccc1)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3C[C@H](C2C(=O)c2ccccc2)c2ccccc2)C)C1)C
• InChI: InChI=1S/C34H40O3/c1-22(35)37-26-16-18-33(2)25(20-26)14-15-27-29(33)17-19-34(3)30(27)21-28(23-10-6-4-7-11-23)31(34)32(36)24-12-8-5-9-13-24/h4-14,26-31H,15-21H2,1-3H3/t26?,27?,28-,29?,30?,31?,33-,34-/m0/s1
• InChIKey: JWFNKWCLKCAFGV-LWWXKUQASA-N

名称和登记号

名称

• IUPAC标准名: (2R,13R,15S)-14-benzoyl-2,15-dimethyl-13-phenyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate
• IUPAC传统名: (2R,13R,15S)-14-benzoyl-2,15-dimethyl-13-phenyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl acetate

登记号

• PubChem SID: 164239418
• PubChem CID: 16395721

理论计算性质

• Acid pKa: 18.753036
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 6.8679204
• LogD (pH = 7.4): 6.8679204
• Log P: 6.8679204
• 摩尔折射率: 147.8178 cm^3
• 极化性: 58.129787 Å^3
• 极化表面积: 43.37 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