(2S)-2-{[(2S,3S,4R,5R,6S)-3-(acetyloxy)-6-(benzyloxy)-5-acetamido-2-(octadecylcarbamoyl)oxan-4-yl]oxy}propanoic acid

• ChemBase编号: 183498
• 分子式: C38H62N2O9
• 平均质量: 690.90688
• 单一同位素质量: 690.44553157
• SMILES: [C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1NC(=O)C)OCc1ccccc1)C(=O)NCCCCCCCCCCCCCCCCCC)OC(=O)C)O[C@H](C(=O)O)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1O[C@H](OCc2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)O[C@H](C(=O)O)C)NC(=O)C
• InChI: InChI=1S/C38H62N2O9/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-39-36(43)35-34(48-30(4)42)33(47-28(2)37(44)45)32(40-29(3)41)38(49-35)46-27-31-24-21-20-22-25-31/h20-22,24-25,28,32-35,38H,5-19,23,26-27H2,1-4H3,(H,39,43)(H,40,41)(H,44,45)/t28-,32+,33+,34-,35-,38-/m0/s1
• InChIKey: PDZXTOLVIHFLGP-PHINISEZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(2S,3S,4R,5R,6S)-3-(acetyloxy)-6-(benzyloxy)-5-acetamido-2-(octadecylcarbamoyl)oxan-4-yl]oxy}propanoic acid
• IUPAC传统名: (2S)-2-{[(2S,3S,4R,5R,6S)-3-(acetyloxy)-6-(benzyloxy)-5-acetamido-2-(octadecylcarbamoyl)oxan-4-yl]oxy}propanoic acid

登记号

• PubChem SID: 164239408
• PubChem CID: 16395719

理论计算性质

• Acid pKa: 3.4750888
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 5.547261
• LogD (pH = 7.4): 4.180207
• Log P: 7.562893
• 摩尔折射率: 185.7436 cm^3
• 极化性: 74.3334 Å^3
• 极化表面积: 149.49 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

• 简要说明: *D-isomer
• 分类: Rare Derivatives of Natural Compounds