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

• ChemBase编号: 80005
• 分子式: C33H43NO17
• 平均质量: 725.69102
• 单一同位素质量: 725.25309892
• SMILES: CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@@H]1O[C@@H]1O[C@H](COC(=O)C)[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H](OCc2ccccc2)[C@@H]([C@H]([C@H]1OC(=O)C)O[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C33H43NO17/c1-16(35)34-26-29(27(45-19(4)38)24(14-42-17(2)36)49-32(26)44-13-23-11-9-8-10-12-23)51-33-31(48-22(7)41)30(47-21(6)40)28(46-20(5)39)25(50-33)15-43-18(3)37/h8-12,24-33H,13-15H2,1-7H3,(H,34,35)/t24-,25-,26-,27+,28+,29-,30+,31-,32+,33+/m1/s1
• InChIKey: JRXJPDIFFVHMRH-MUWZFAHCSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4R,5R,6S)-3-(acetyloxy)-6-(benzyloxy)-5-acetamido-4-{[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4R,5R,6S)-3-(acetyloxy)-6-(benzyloxy)-5-acetamido-4-{[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• 别名: Benzyl-2-acetamido-4,6-di-O-acetyl-3-O-(2,3,4,6-tetra-O-acetyl-beta-D-galactosyl)-2-deoxy-alpha-D-galactopyranoside

登记号

• MDL号: MFCD00210784
• PubChem SID: 162067125
• PubChem CID: 71299437

理论计算性质

• Acid pKa: 12.10189
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 0.022941703
• LogD (pH = 7.4): 0.022934379
• 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