(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-[(cyclohexylmethyl)carbamoyl]propanoate

• ChemBase编号: 211158
• 分子式: C26H41NO7
• 平均质量: 479.60624
• 单一同位素质量: 479.28830266
• 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)NCC1CCCCC1
• 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)NCC1CCCCC1
• InChI: InChI=1S/C26H41NO7/c1-16-9-10-20-17(2)23(31-24-26(20)19(16)13-14-25(3,32-24)33-34-26)30-22(29)12-11-21(28)27-15-18-7-5-4-6-8-18/h16-20,23-24H,4-15H2,1-3H3,(H,27,28)/t16-,17-,19+,20+,23-,24-,25+,26?/m1/s1
• InChIKey: YTHIOLCNKYTWGD-ZGTCOKESSA-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-[(cyclohexylmethyl)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-(cyclohexylmethylcarbamoyl)propanoate

登记号

• PubChem SID: 164267068
• PubChem CID: 44713132

理论计算性质

• Acid pKa: 15.42108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.63527
• LogD (pH = 7.4): 4.6352706
• Log P: 4.6352706
• 摩尔折射率: 122.418 cm^3
• 极化性: 49.788376 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

• 分类: Derivatives & analogs of Natural Compounds