(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]butanoic acid

• ChemBase编号: 215894
• 分子式: C30H48N2O10
• 平均质量: 596.70952
• 单一同位素质量: 596.33089575
• 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(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)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)C
• InChI: InChI=1S/C30H48N2O10/c1-15(2)14-21(25(35)32-24(16(3)4)26(36)37)31-22(33)10-11-23(34)38-27-18(6)20-9-8-17(5)19-12-13-29(7)40-28(39-27)30(19,20)42-41-29/h15-21,24,27-28H,8-14H2,1-7H3,(H,31,33)(H,32,35)(H,36,37)/t17-,18-,19+,20+,21+,24+,27-,28-,29+,30-/m1/s1
• InChIKey: JJGPCGCYAFOOBW-OBTDWSTBSA-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]butanoic 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]butanoic acid

登记号

• PubChem SID: 164271804
• PubChem CID: 44713162

理论计算性质

• Acid pKa: 4.139762
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): 2.7969677
• LogD (pH = 7.4): 1.0992929
• Log P: 4.172821
• 摩尔折射率: 147.2181 cm^3
• 极化性: 59.713367 Å^3
• 极化表面积: 158.72 Å^2
• 可自由旋转的化学键: 12
• 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