N-[(2S,3R,4R,5R,6R)-2-(benzyloxy)-6-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4,5-dihydroxyoxan-3-yl]acetamide

• ChemBase编号: 161352
• 分子式: C36H39NO8
• 平均质量: 613.69676
• 单一同位素质量: 613.26756721
• SMILES: [C@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1)OCc1ccccc1)NC(=O)C)O)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@@H]1O[C@H](OCc2ccccc2)[C@H]([C@H]([C@H]1O)O)NC(=O)C
• InChI: InChI=1S/C36H39NO8/c1-24(38)37-32-34(40)33(39)31(45-35(32)43-22-25-10-6-4-7-11-25)23-44-36(26-12-8-5-9-13-26,27-14-18-29(41-2)19-15-27)28-16-20-30(42-3)21-17-28/h4-21,31-35,39-40H,22-23H2,1-3H3,(H,37,38)/t31-,32-,33+,34-,35+/m1/s1
• InChIKey: LWBFTPXXEIAMIE-KJQSSVQNSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5R,6R)-2-(benzyloxy)-6-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4,5-dihydroxyoxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5R,6R)-2-(benzyloxy)-6-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4,5-dihydroxyoxan-3-yl]acetamide
• 别名: Benzyl 2-Acetamido-2-deoxy-6-dimethoxytrityl-α-D-galactopyranoside

登记号

• PubChem SID: 162255487
• PubChem CID: 71313744

理论计算性质

• Acid pKa: 12.230812
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 4.631764
• LogD (pH = 7.4): 4.6317587
• Log P: 4.6317644
• 摩尔折射率: 169.1163 cm^3
• 极化性: 66.33707 Å^3
• 极化表面积: 115.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Yellow Foamy Solid