(2S)-3-hydroxy-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: 214988
• 分子式: C29H46N2O11
• 平均质量: 598.68234
• 单一同位素质量: 598.3101603
• 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(O)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C(O)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/C29H46N2O11/c1-14(2)13-20(24(35)31-23(17(5)32)25(36)37)30-21(33)9-10-22(34)38-26-16(4)19-8-7-15(3)18-11-12-28(6)40-27(39-26)29(18,19)42-41-28/h14-20,23,26-27,32H,7-13H2,1-6H3,(H,30,33)(H,31,35)(H,36,37)/t15-,16-,17?,18+,19+,20+,23+,26-,27-,28+,29-/m1/s1
• InChIKey: BGQVNUGSWTULCW-QUPQPQMBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-hydroxy-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-hydroxy-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: 164270898
• PubChem CID: 16405645

理论计算性质

• Acid pKa: 3.9345407
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 1.0825685
• LogD (pH = 7.4): -0.5404201
• Log P: 2.654991
• 摩尔折射率: 144.185 cm^3
• 极化性: 58.561436 Å^3
• 极化表面积: 178.95 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