3-(5-hydroxy-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: 213319
• 分子式: C30H38N2O10
• 平均质量: 586.63012
• 单一同位素质量: 586.25264543
• 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)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)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/C30H38N2O10/c1-15-4-6-21-16(2)27(39-28-30(21)20(15)10-11-29(3,40-28)41-42-30)38-25(35)9-8-24(34)32-23(26(36)37)12-17-14-31-22-7-5-18(33)13-19(17)22/h5,7,13-16,20-21,23,27-28,31,33H,4,6,8-12H2,1-3H3,(H,32,34)(H,36,37)/t15-,16-,20+,21+,23?,27-,28-,29+,30?/m1/s1
• InChIKey: KDURKTFMNXPNSU-FZDPZQTFSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-hydroxy-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-(5-hydroxy-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: 164269229
• PubChem CID: 44665157

理论计算性质

• Acid pKa: 3.4970365
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 2.0246937
• LogD (pH = 7.4): 0.63998955
• Log P: 4.0192575
• 摩尔折射率: 144.9379 cm^3
• 极化性: 59.10029 Å^3
• 极化表面积: 165.64 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