4-carbamoyl-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)butanoic acid

• ChemBase编号: 213069
• 分子式: C24H36N2O10
• 平均质量: 512.55004
• 单一同位素质量: 512.23699536
• 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)CCC(=O)N
• Canonical SMILES: O=C(NC(C(=O)O)CCC(=O)N)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/C24H36N2O10/c1-12-4-5-15-13(2)21(33-22-24(15)14(12)10-11-23(3,34-22)35-36-24)32-19(29)9-8-18(28)26-16(20(30)31)6-7-17(25)27/h12-16,21-22H,4-11H2,1-3H3,(H2,25,27)(H,26,28)(H,30,31)/t12-,13-,14+,15+,16?,21-,22-,23+,24?/m1/s1
• InChIKey: IKYZZALDZYIJLW-KZWXRTOBSA-N

名称和登记号

名称

• IUPAC标准名: 4-carbamoyl-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)butanoic acid
• IUPAC传统名: 4-carbamoyl-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)butanoic acid

登记号

• PubChem SID: 164268979
• PubChem CID: 44713139

理论计算性质

• Acid pKa: 3.3762057
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.70269144
• LogD (pH = 7.4): -2.0011723
• Log P: 1.4076414
• 摩尔折射率: 119.8641 cm^3
• 极化性: 48.771385 Å^3
• 极化表面积: 172.71 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