2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-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: 210331
• 分子式: C35H44N2O7
• 平均质量: 604.73306
• 单一同位素质量: 604.31485176
• 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)[C@H](C2)O)O)C
• Canonical SMILES: O=C(CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C35H44N2O7/c1-33-14-11-23(38)17-22(33)7-8-25-26-12-15-35(43,34(26,2)18-28(39)32(25)33)29(40)20-44-31(42)10-9-30(41)36-16-13-21-19-37-27-6-4-3-5-24(21)27/h3-6,17,19,25-26,28,32,37,39,43H,7-16,18,20H2,1-2H3,(H,36,41)/t25-,26-,28-,32+,33-,34-,35-/m0/s1
• InChIKey: YFPKYHHHAXMGJY-IJZXEKKASA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-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,10S,11S,14R,15S,17S)-14,17-dihydroxy-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: 164266241
• PubChem CID: 16403238

理论计算性质

• Acid pKa: 12.609432
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 3.0697842
• LogD (pH = 7.4): 3.0697818
• Log P: 3.0697844
• 摩尔折射率: 164.6178 cm^3
• 极化性: 65.46016 Å^3
• 极化表面积: 145.79 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