4-hydroxy-1-(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}butanoyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 210454
• 分子式: C24H35NO10
• 平均质量: 497.5354
• 单一同位素质量: 497.22609633
• 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)N1C(C(=O)O)CC(C1)O
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)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/C24H35NO10/c1-12-4-5-16-13(2)21(32-22-24(16)15(12)8-9-23(3,33-22)34-35-24)31-19(28)7-6-18(27)25-11-14(26)10-17(25)20(29)30/h12-17,21-22,26H,4-11H2,1-3H3,(H,29,30)/t12-,13-,14?,15+,16+,17?,21-,22-,23+,24?/m1/s1
• InChIKey: ICVRXJQFTIXGAJ-GRJADCSESA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(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}butanoyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(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}butanoyl)pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164266364
• PubChem CID: 44713127

理论计算性质

• Acid pKa: 3.3145998
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -0.47629574
• LogD (pH = 7.4): -1.7302666
• Log P: 1.6927027
• 摩尔折射率: 116.2585 cm^3
• 极化性: 47.43789 Å^3
• 极化表面积: 141.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds