N-[(2S,7S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]formamide

• ChemBase编号: 187301
• 分子式: C20H33NO2
• 平均质量: 319.48152
• 单一同位素质量: 319.2511293
• SMILES: [C@]12(C3C(C4[C@](CC3)([C@H](CC4)NC=O)C)CC[C@H]1CC(CC2)O)C
• Canonical SMILES: O=CN[C@H]1CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CCC(C2)O
• InChI: InChI=1S/C20H33NO2/c1-19-9-7-14(23)11-13(19)3-4-15-16-5-6-18(21-12-22)20(16,2)10-8-17(15)19/h12-18,23H,3-11H2,1-2H3,(H,21,22)/t13-,14?,15?,16?,17?,18-,19-,20-/m0/s1
• InChIKey: YFIVNBTYXVUCHU-TXCWLRRLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,7S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]formamide
• IUPAC传统名: N-[(2S,7S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]formamide

登记号

• PubChem SID: 164243211
• PubChem CID: 16396788

理论计算性质

• Acid pKa: 16.252975
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8670166
• LogD (pH = 7.4): 2.8670228
• Log P: 2.867023
• 摩尔折射率: 91.242 cm^3
• 极化性: 36.47645 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

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