[(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]methyl benzoate

• ChemBase编号: 161959
• 分子式: C68H68O12
• 平均质量: 1077.26032
• 单一同位素质量: 1076.47107762
• 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]1COC(=O)c1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: O=C(c1ccccc1)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/C68H68O12/c69-66(57-39-23-8-24-40-57)76-49-59-61(63(73-44-53-31-15-4-16-32-53)64(74-45-54-33-17-5-18-34-54)67(78-59)77-47-56-37-21-7-22-38-56)80-68-65(75-46-55-35-19-6-20-36-55)62(72-43-52-29-13-3-14-30-52)60(71-42-51-27-11-2-12-28-51)58(79-68)48-70-41-50-25-9-1-10-26-50/h1-40,58-65,67-68H,41-49H2/t58-,59-,60+,61+,62+,63+,64-,65-,67-,68-/m1/s1
• InChIKey: CFQYJEUPMGNIAR-CFXPWEIDSA-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]methyl benzoate
• 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]methyl benzoate
• 别名: Benzyl 4-O-(2,3,4,6-Tetra-O-benzyl α-D-galactopyranosyl)-2,3-di-O-benzyl-6-O-benzoyl-β-D-galactopyranoside

登记号

• PubChem SID: 162256094
• PubChem CID: 71313933

理论计算性质

• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): 14.365123
• LogD (pH = 7.4): 14.365123
• Log P: 14.365123
• 摩尔折射率: 303.7053 cm^3
• 极化性: 120.50823 Å^3
• 极化表面积: 118.6 Å^2
• 可自由旋转的化学键: 28
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Syrup

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)