4-(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)-3-phenylbutanoic acid

• ChemBase编号: 208281
• 分子式: C29H39NO9
• 平均质量: 545.62126
• 单一同位素质量: 545.26248183
• 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)NCC(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(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)NCC(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C29H39NO9/c1-17-9-10-22-18(2)26(36-27-29(22)21(17)13-14-28(3,37-27)38-39-29)35-25(34)12-11-23(31)30-16-20(15-24(32)33)19-7-5-4-6-8-19/h4-8,17-18,20-22,26-27H,9-16H2,1-3H3,(H,30,31)(H,32,33)/t17-,18-,20?,21+,22+,26-,27-,28+,29?/m1/s1
• InChIKey: YGKUEHAQMXQXMF-TVDZJSPOSA-N

名称和登记号

名称

• IUPAC标准名: 4-(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)-3-phenylbutanoic acid
• IUPAC传统名: 4-(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)-3-phenylbutanoic acid

登记号

• PubChem SID: 164264191
• PubChem CID: 44713108

理论计算性质

• Acid pKa: 4.240375
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.742868
• LogD (pH = 7.4): 1.0178372
• Log P: 4.0234213
• 摩尔折射率: 136.7786 cm^3
• 极化性: 55.13907 Å^3
• 极化表面积: 129.62 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

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds