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

• ChemBase编号: 215421
• 分子式: C31H50N2O10
• 平均质量: 610.7361
• 单一同位素质量: 610.34654581
• SMILES: [C@]123[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)N[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)CC(C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)CCC(=O)O[C@@H]1O[C@@H]2O[C@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3)CC(C)C)C
• InChI: InChI=1S/C31H50N2O10/c1-8-17(4)25(27(37)38)33-26(36)22(15-16(2)3)32-23(34)11-12-24(35)39-28-19(6)21-10-9-18(5)20-13-14-30(7)41-29(40-28)31(20,21)43-42-30/h16-22,25,28-29H,8-15H2,1-7H3,(H,32,34)(H,33,36)(H,37,38)/t17?,18-,19-,20+,21+,22+,25+,28-,29-,30+,31-/m1/s1
• InChIKey: GPARBZTZAHGRDH-WPJCXGPSSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-[(2S)-4-methyl-2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-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)pentanamido]pentanoic acid
• IUPAC传统名: (2S)-3-methyl-2-[(2S)-4-methyl-2-(4-oxo-4-{[(1S,4S,5R,8S,9R,10S,12R,13R)-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)pentanamido]pentanoic acid

登记号

• PubChem SID: 164271331
• PubChem CID: 44713153

理论计算性质

• Acid pKa: 4.183356
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 3.2829385
• LogD (pH = 7.4): 1.572674
• Log P: 4.6173897
• 摩尔折射率: 151.8191 cm^3
• 极化性: 61.541 Å^3
• 极化表面积: 158.72 Å^2
• 可自由旋转的化学键: 13
• 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