(2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate

• ChemBase编号: 189984
• 分子式: C33H42N2O4
• 平均质量: 530.69758
• 单一同位素质量: 530.31445783
• SMILES: [C@@]12(C(=CC(=O)CC2)CCC2C1CC[C@]1(C2CCC1OC(=O)CCC(=O)NCCc1c[nH]c2c1cccc2)C)C
• Canonical SMILES: O=C(CCC(=O)OC1CCC2[C@]1(C)CCC1C2CCC2=CC(=O)CC[C@]12C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H42N2O4/c1-32-16-13-23(36)19-22(32)7-8-25-26-9-10-29(33(26,2)17-14-27(25)32)39-31(38)12-11-30(37)34-18-15-21-20-35-28-6-4-3-5-24(21)28/h3-6,19-20,25-27,29,35H,7-18H2,1-2H3,(H,34,37)/t25?,26?,27?,29?,32-,33-/m0/s1
• InChIKey: RYUZWKQPBYZZGG-MVJNKJBNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate
• IUPAC传统名: (2R,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164245894
• PubChem CID: 16397402

理论计算性质

• Acid pKa: 15.664829
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.1600413
• LogD (pH = 7.4): 5.1600413
• Log P: 5.1600413
• 摩尔折射率: 151.6476 cm^3
• 极化性: 60.46371 Å^3
• 极化表面积: 88.26 Å^2
• 可自由旋转的化学键: 8
• 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