N-[(2R,3R,4R,5S,6R)-2-[(2-dodecyltetradecyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

• ChemBase编号: 185237
• 分子式: C34H67NO6
• 平均质量: 585.89888
• 单一同位素质量: 585.49683887
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1OCC(CCCCCCCCCCCC)CCCCCCCCCCCC)CO)O)O)NC(=O)C
• Canonical SMILES: CCCCCCCCCCCCC(CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O)CCCCCCCCCCCC
• InChI: InChI=1S/C34H67NO6/c1-4-6-8-10-12-14-16-18-20-22-24-29(25-23-21-19-17-15-13-11-9-7-5-2)27-40-34-31(35-28(3)37)33(39)32(38)30(26-36)41-34/h29-34,36,38-39H,4-27H2,1-3H3,(H,35,37)/t30-,31-,32-,33-,34-/m1/s1
• InChIKey: TYTPMCKKAHEBIO-SLXQPGMDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,3R,4R,5S,6R)-2-[(2-dodecyltetradecyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• IUPAC传统名: N-[(2R,3R,4R,5S,6R)-2-[(2-dodecyltetradecyl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

登记号

• PubChem SID: 164241147
• PubChem CID: 11836809

理论计算性质

• Acid pKa: 12.494398
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 8.447366
• LogD (pH = 7.4): 8.447363
• Log P: 8.447366
• 摩尔折射率: 166.7421 cm^3
• 极化性: 67.07038 Å^3
• 极化表面积: 108.25 Å^2
• 可自由旋转的化学键: 27
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds