3-(1H-indol-3-yl)-2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy}butanamido)propanoic acid

• ChemBase编号: 212807
• 分子式: C30H38N2O9
• 平均质量: 570.63072
• 单一同位素质量: 570.25773081
• SMILES: C123[C@@H]4O[C@H]([C@@H]([C@@H]1CC[C@H]([C@@H]3CC[C@@](O4)(OO2)C)C)C)OC(=O)CCC(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cccc2)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4C2([C@H]([C@H]1C)CC[C@H]4C)OO3
• InChI: InChI=1S/C30H38N2O9/c1-16-8-9-21-17(2)27(38-28-30(21)20(16)12-13-29(3,39-28)40-41-30)37-25(34)11-10-24(33)32-23(26(35)36)14-18-15-31-22-7-5-4-6-19(18)22/h4-7,15-17,20-21,23,27-28,31H,8-14H2,1-3H3,(H,32,33)(H,35,36)/t16-,17-,20+,21+,23?,27-,28-,29+,30?/m1/s1
• InChIKey: AATOFHZSNWXOOT-JNPNTISASA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl]oxy}butanamido)propanoic acid
• IUPAC传统名: 3-(1H-indol-3-yl)-2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^4,^1^3.0^8,^1^3]hexadecan-10-yl]oxy}butanamido)propanoic acid

登记号

• PubChem SID: 164268717
• PubChem CID: 44666155

理论计算性质

• Acid pKa: 3.6931443
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 2.5173912
• LogD (pH = 7.4): 1.0146002
• Log P: 4.322823
• 摩尔折射率: 142.957 cm^3
• 极化性: 58.458473 Å^3
• 极化表面积: 145.41 Å^2
• 可自由旋转的化学键: 9
• 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