[(2R,3S,4S,5R,6R)-6-{[(4aR,7R,8R,8aR)-6-(benzyloxy)-7-acetamido-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate

• ChemBase编号: 161362
• 分子式: C32H43NO15
• 平均质量: 681.68152
• 单一同位素质量: 681.26326968
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@@H]1[C@@H](C(O[C@@H]2COC(O[C@H]12)(C)C)OCc1ccccc1)NC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](O[C@H]2[C@H]3OC(C)(C)OC[C@H]3OC([C@H]2NC(=O)C)OCc2ccccc2)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C32H43NO15/c1-16(34)33-24-27(26-23(15-41-32(6,7)48-26)45-30(24)40-13-21-11-9-8-10-12-21)47-31-29(44-20(5)38)28(43-19(4)37)25(42-18(3)36)22(46-31)14-39-17(2)35/h8-12,22-31H,13-15H2,1-7H3,(H,33,34)/t22-,23-,24-,25+,26+,27-,28+,29-,30?,31+/m1/s1
• InChIKey: CVCVSUJXLBIAMU-CJQUXBICSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6R)-6-{[(4aR,7R,8R,8aR)-6-(benzyloxy)-7-acetamido-2,2-dimethyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4S,5R,6R)-6-{[(4aR,7R,8R,8aR)-6-(benzyloxy)-7-acetamido-2,2-dimethyl-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• 别名: Benzyl 2-Acetamido-2-deoxy-4,6-O-isopropylidene-4-O-(2,3,4,6- tetra-O-acetyl-β-D-galactopyranosyl)-D-galactopyranoside

登记号

• PubChem SID: 162255497
• PubChem CID: 71313749

理论计算性质

• Acid pKa: 12.169119
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 0.8431155
• LogD (pH = 7.4): 0.84310925
• Log P: 0.8431158
• 摩尔折射率: 157.6148 cm^3
• 极化性: 64.80158 Å^3
• 极化表面积: 189.68 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Choroform; Methanol
• 外观: Off White Crystals
• 熔点: 78-80°C