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

• ChemBase编号: 161960
• 分子式: C61H64O11
• 平均质量: 973.15426
• 单一同位素质量: 972.44486287
• SMILES: [C@H]1([C@@H]([C@@H]([C@H](O[C@H]1COCc1ccccc1)O[C@@H]1[C@@H]([C@@H]([C@@H](O[C@H]1CO)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: OC[C@@H]1O[C@@H](OCc2ccccc2)[C@H]([C@H]([C@H]1O[C@H]1O[C@@H](COCc2ccccc2)[C@@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C61H64O11/c62-36-52-55(57(66-40-48-28-14-4-15-29-48)58(67-41-49-30-16-5-17-31-49)60(70-52)69-43-51-34-20-7-21-35-51)72-61-59(68-42-50-32-18-6-19-33-50)56(65-39-47-26-12-3-13-27-47)54(64-38-46-24-10-2-11-25-46)53(71-61)44-63-37-45-22-8-1-9-23-45/h1-35,52-62H,36-44H2/t52-,53-,54+,55+,56+,57+,58-,59-,60-,61-/m1/s1
• InChIKey: VIFIUXBMBMNXAJ-RMDKUHKQSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6R)-4,5,6-tris(benzyloxy)-3-{[(2R,3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methanol
• IUPAC传统名: [(2R,3S,4S,5R,6R)-4,5,6-tris(benzyloxy)-3-{[(2R,3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methanol
• 别名: Benzyl 4-O-(2,3,4,6-Tetra-O-benzyl α-D-galactopyranosyl)-2,3-di-O-benzyl-β-D-galactopyranoside

登记号

• PubChem SID: 162256095
• PubChem CID: 71313934

理论计算性质

• Acid pKa: 14.582568
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 11.8698225
• LogD (pH = 7.4): 11.8698225
• Log P: 11.8698225
• 摩尔折射率: 273.8833 cm^3
• 极化性: 108.95142 Å^3
• 极化表面积: 112.53 Å^2
• 可自由旋转的化学键: 25
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White Solid

参考文献

• Race, R.R., et al.: Bood Groups in Man, 6th Edn., Blackwell, Osford, 1975, Kallenius G., et al.: FEMS Lett., 7, 297 (1983)