(2S,3R,4S,5S,6R)-4,5-bis(benzyloxy)-2-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-2-[(benzyloxy)methyl]-5-acetamido-4-hydroxyoxan-3-yl]oxy}-6-[(benzyloxy)methyl]oxan-3-yl benzoate

• ChemBase编号: 166869
• 分子式: C56H59NO12
• 平均质量: 938.06716
• 单一同位素质量: 937.40372633
• 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]1COCc1ccccc1)OCc1ccccc1)NC(=O)C)O)OC(=O)c1ccccc1)OCc1ccccc1)OCc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H]([C@H]([C@@H]1O)O[C@@H]1O[C@@H](COCc2ccccc2)[C@@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OCc1ccccc1)OCc1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C56H59NO12/c1-39(58)57-48-49(59)50(46(37-61-32-40-20-8-2-9-21-40)66-55(48)65-36-44-28-16-6-17-29-44)69-56-53(68-54(60)45-30-18-7-19-31-45)52(64-35-43-26-14-5-15-27-43)51(63-34-42-24-12-4-13-25-42)47(67-56)38-62-33-41-22-10-3-11-23-41/h2-31,46-53,55-56,59H,32-38H2,1H3,(H,57,58)/t46-,47-,48-,49-,50-,51+,52+,53-,55-,56+/m1/s1
• InChIKey: QQRWEZOMWQNIKP-JCWMUEKTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-4,5-bis(benzyloxy)-2-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-2-[(benzyloxy)methyl]-5-acetamido-4-hydroxyoxan-3-yl]oxy}-6-[(benzyloxy)methyl]oxan-3-yl benzoate
• IUPAC传统名: (2S,3R,4S,5S,6R)-4,5-bis(benzyloxy)-2-{[(2R,3S,4R,5R,6R)-6-(benzyloxy)-2-[(benzyloxy)methyl]-5-acetamido-4-hydroxyoxan-3-yl]oxy}-6-[(benzyloxy)methyl]oxan-3-yl benzoate
• 别名: 1,6-O-Dibenzyl-2-deoxy-2-acetamido-4-O-(2-O-benzoyl-3,4,5-O-tribenzyl-β-D-galactopyranosyl]-β-D-glucopyranoside

登记号

• PubChem SID: 162261002
• PubChem CID: 71315913

理论计算性质

• Acid pKa: 12.106403
• 质子受体: 11
• 质子供体: 2
• LogD (pH = 5.5): 9.341887
• LogD (pH = 7.4): 9.34188
• Log P: 9.341887
• 摩尔折射率: 256.079 cm^3
• 极化性: 101.76259 Å^3
• 极化表面积: 149.47 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Acetone