(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-[(furan-2-ylmethyl)carbamoyl]propanoate

• ChemBase编号: 212453
• 分子式: C24H33NO8
• 平均质量: 463.52072
• 单一同位素质量: 463.22061702
• 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)NCc1occc1
• Canonical SMILES: O=C(NCc1ccco1)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/C24H33NO8/c1-14-6-7-18-15(2)21(29-20(27)9-8-19(26)25-13-16-5-4-12-28-16)30-22-24(18)17(14)10-11-23(3,31-22)32-33-24/h4-5,12,14-15,17-18,21-22H,6-11,13H2,1-3H3,(H,25,26)/t14-,15-,17+,18+,21-,22-,23+,24?/m1/s1
• InChIKey: MYCWFHZIAKFKJN-URVFFCLASA-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-[(furan-2-ylmethyl)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-[(furan-2-ylmethyl)carbamoyl]propanoate

登记号

• PubChem SID: 164268363
• PubChem CID: 44713136

理论计算性质

• Acid pKa: 13.376241
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3057067
• LogD (pH = 7.4): 3.3057065
• Log P: 3.305707
• 摩尔折射率: 113.6765 cm^3
• 极化性: 45.990486 Å^3
• 极化表面积: 105.46 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