(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 3-[(1-phenylethyl)carbamoyl]propanoate

• ChemBase编号: 207910
• 分子式: C27H37NO7
• 平均质量: 487.58518
• 单一同位素质量: 487.25700253
• 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(c1ccccc1)C
• Canonical SMILES: O=C(NC(c1ccccc1)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
• InChI: InChI=1S/C27H37NO7/c1-16-10-11-21-17(2)24(32-25-27(21)20(16)14-15-26(4,33-25)34-35-27)31-23(30)13-12-22(29)28-18(3)19-8-6-5-7-9-19/h5-9,16-18,20-21,24-25H,10-15H2,1-4H3,(H,28,29)/t16-,17-,18?,20+,21+,24-,25-,26+,27?/m1/s1
• InChIKey: ALHVKKXRLZRWRF-NYLYMREKSA-N

名称和登记号

名称

• IUPAC标准名: (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 3-[(1-phenylethyl)carbamoyl]propanoate
• IUPAC传统名: (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 3-[(1-phenylethyl)carbamoyl]propanoate

登记号

• PubChem SID: 164263820
• PubChem CID: 44713105

理论计算性质

• Acid pKa: 15.091617
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.662035
• LogD (pH = 7.4): 4.6620355
• Log P: 4.6620355
• 摩尔折射率: 125.7044 cm^3
• 极化性: 50.876488 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

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