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

• ChemBase编号: 161371
• 分子式: C33H43NO17
• 平均质量: 725.69102
• 单一同位素质量: 725.25309892
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OC[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)OCc1ccccc1)NC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](OC[C@@H]2O[C@H](OCc3ccccc3)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)NC(=O)C)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C33H43NO17/c1-16(35)34-26-29(47-20(5)39)27(45-18(3)37)25(50-32(26)43-13-23-11-9-8-10-12-23)15-44-33-31(49-22(7)41)30(48-21(6)40)28(46-19(4)38)24(51-33)14-42-17(2)36/h8-12,24-33H,13-15H2,1-7H3,(H,34,35)/t24-,25-,26-,27+,28+,29-,30+,31-,32+,33-/m1/s1
• InChIKey: HQBCDCADHVEROI-HJLDGQAFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162255506
• PubChem CID: 71313754

理论计算性质

• Acid pKa: 12.1783
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 0.022941718
• LogD (pH = 7.4): 0.022935612
• Log P: 0.022942025
• 摩尔折射率: 163.7108 cm^3
• 极化性: 67.62728 Å^3
• 极化表面积: 223.82 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

理化性质

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