(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-{[2-(4-methoxyphenyl)ethyl]carbamoyl}propanoate

• ChemBase编号: 213535
• 分子式: C28H39NO8
• 平均质量: 517.61116
• 单一同位素质量: 517.26756721
• 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)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)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/C28H39NO8/c1-17-5-10-22-18(2)25(34-26-28(22)21(17)13-15-27(3,35-26)36-37-28)33-24(31)12-11-23(30)29-16-14-19-6-8-20(32-4)9-7-19/h6-9,17-18,21-22,25-26H,5,10-16H2,1-4H3,(H,29,30)/t17-,18-,21+,22+,25-,26-,27+,28?/m1/s1
• InChIKey: SDNHSJMXQMHTEC-HHXXNDMKSA-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-{[2-(4-methoxyphenyl)ethyl]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-{[2-(4-methoxyphenyl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164269445
• PubChem CID: 44713144

理论计算性质

• Acid pKa: 15.24802
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.37645
• LogD (pH = 7.4): 4.37645
• Log P: 4.37645
• 摩尔折射率: 132.5038 cm^3
• 极化性: 53.418545 Å^3
• 极化表面积: 101.55 Å^2
• 可自由旋转的化学键: 9
• 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