(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-{[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase编号: 209367
• 分子式: C26H37N3O9
• 平均质量: 535.58668
• 单一同位素质量: 535.25297978
• 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(C(=O)OC)Cc1[nH]cnc1
• Canonical SMILES: COC(=O)C(Cc1cnc[nH]1)NC(=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/C26H37N3O9/c1-14-5-6-18-15(2)23(35-24-26(18)17(14)9-10-25(3,36-24)37-38-26)34-21(31)8-7-20(30)29-19(22(32)33-4)11-16-12-27-13-28-16/h12-15,17-19,23-24H,5-11H2,1-4H3,(H,27,28)(H,29,30)/t14-,15-,17+,18+,19?,23-,24-,25+,26?/m1/s1
• InChIKey: UCCIRDAHVBWOTC-RIMLWRENSA-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-{[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]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-{[3-(3H-imidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

登记号

• PubChem SID: 164265277
• PubChem CID: 44713115

理论计算性质

• Acid pKa: 11.779443
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.4156643
• LogD (pH = 7.4): 1.8802516
• Log P: 1.9427848
• 摩尔折射率: 129.5823 cm^3
• 极化性: 52.29878 Å^3
• 极化表面积: 147.3 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

• 分类: Derivatives & analogs of Natural Compounds