2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate

• ChemBase编号: 208495
• 分子式: C35H44N2O6
• 平均质量: 588.73366
• 单一同位素质量: 588.31993714
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3c[nH]c4c3cccc4)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C35H44N2O6/c1-33-15-11-24(38)19-23(33)7-8-26-27(33)12-16-34(2)28(26)13-17-35(34,42)30(39)21-43-32(41)10-9-31(40)36-18-14-22-20-37-29-6-4-3-5-25(22)29/h3-6,19-20,26-28,37,42H,7-18,21H2,1-2H3,(H,36,40)/t26-,27+,28+,33+,34+,35+/m1/s1
• InChIKey: LHZFPJRWVSARAO-OGIUWMDNSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate
• IUPAC传统名: 2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164264405
• PubChem CID: 16402276

理论计算性质

• Acid pKa: 12.616132
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.378549
• LogD (pH = 7.4): 4.3785467
• Log P: 4.378549
• 摩尔折射率: 163.0253 cm^3
• 极化性: 64.832825 Å^3
• 极化表面积: 125.56 Å^2
• 可自由旋转的化学键: 10
• 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