3-hydroxy-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: 209817
• 分子式: C22H33NO10
• 平均质量: 471.49812
• 单一同位素质量: 471.21044626
• 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)CO
• Canonical SMILES: OCC(C(=O)O)NC(=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/C22H33NO10/c1-11-4-5-14-12(2)19(29-17(26)7-6-16(25)23-15(10-24)18(27)28)30-20-22(14)13(11)8-9-21(3,31-20)32-33-22/h11-15,19-20,24H,4-10H2,1-3H3,(H,23,25)(H,27,28)/t11-,12-,13+,14+,15?,19-,20-,21+,22?/m1/s1
• InChIKey: FUBBKKUQLPZKIW-SDPAPEHBSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-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-hydroxy-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: 164265727
• PubChem CID: 44713120

理论计算性质

• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -0.74403703
• LogD (pH = 7.4): -1.9222647
• Log P: 1.5208247
• 摩尔折射率: 108.7952 cm^3
• 极化性: 44.503216 Å^3
• 极化表面积: 149.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.2132285

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds