(2R,3R,4R,5R,6S)-3-(acetyloxy)-6-(benzyloxy)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-acetamidooxan-4-yl acetate

• ChemBase编号: 161348
• 分子式: C40H43NO10
• 平均质量: 697.77012
• 单一同位素质量: 697.28869658
• 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)OC(=O)C)OC(=O)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@@H]1O[C@H](OCc2ccccc2)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C40H43NO10/c1-26(42)41-36-38(50-28(3)44)37(49-27(2)43)35(51-39(36)47-24-29-12-8-6-9-13-29)25-48-40(30-14-10-7-11-15-30,31-16-20-33(45-4)21-17-31)32-18-22-34(46-5)23-19-32/h6-23,35-39H,24-25H2,1-5H3,(H,41,42)/t35-,36-,37+,38-,39+/m1/s1
• InChIKey: HZSQXKALIFMIAU-QGVRFUEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162255483
• PubChem CID: 71313743

理论计算性质

• Acid pKa: 12.273774
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 5.5140147
• LogD (pH = 7.4): 5.51401
• Log P: 5.514015
• 摩尔折射率: 187.4193 cm^3
• 极化性: 74.01108 Å^3
• 极化表面积: 127.85 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: Off-White Solid