(2S,3R,4S,5S,6R)-3-(acetyloxy)-2-{[(2R,3S,4R,5R,6S)-6-(benzyloxy)-2-[(benzyloxy)methyl]-5-acetamido-4-(prop-2-en-1-yloxy)oxan-3-yl]oxy}-6-[(benzyloxy)methyl]-5-hydroxyoxan-4-yl acetate

• ChemBase编号: 161341
• 分子式: C42H51NO13
• 平均质量: 777.85324
• 单一同位素质量: 777.3360407
• 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)OCC=C)OC(=O)C)OC(=O)C)O
• Canonical SMILES: C=CCO[C@H]1[C@H](O[C@@H]2O[C@@H](COCc3ccccc3)[C@@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C)O)[C@H](COCc2ccccc2)O[C@@H]([C@H]1NC(=O)C)OCc1ccccc1
• InChI: InChI=1S/C42H51NO13/c1-5-21-50-38-35(43-27(2)44)41(51-24-32-19-13-8-14-20-32)55-34(26-49-23-31-17-11-7-12-18-31)37(38)56-42-40(53-29(4)46)39(52-28(3)45)36(47)33(54-42)25-48-22-30-15-9-6-10-16-30/h5-20,33-42,47H,1,21-26H2,2-4H3,(H,43,44)/t33-,34-,35-,36+,37-,38-,39+,40-,41+,42+/m1/s1
• InChIKey: KMEDRLKZJVKQTB-YEVXLQQISA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S,6R)-3-(acetyloxy)-2-{[(2R,3S,4R,5R,6S)-6-(benzyloxy)-2-[(benzyloxy)methyl]-5-acetamido-4-(prop-2-en-1-yloxy)oxan-3-yl]oxy}-6-[(benzyloxy)methyl]-5-hydroxyoxan-4-yl acetate
• IUPAC传统名: (2S,3R,4S,5S,6R)-3-(acetyloxy)-2-{[(2R,3S,4R,5R,6S)-6-(benzyloxy)-2-[(benzyloxy)methyl]-5-acetamido-4-(prop-2-en-1-yloxy)oxan-3-yl]oxy}-6-[(benzyloxy)methyl]-5-hydroxyoxan-4-yl acetate
• 别名: Benzyl 2-(Acetamido)-2-deoxy-6-O-benzyl-3-O-2-propen-1-yl-4-O-[2,3-di-O-acetyl-6-O-benzyl-β-D-galactopyranosyl]-α-D-glucopyranoside

登记号

• PubChem SID: 162255476
• PubChem CID: 71313738

理论计算性质

• Acid pKa: 12.218848
• 质子受体: 11
• 质子供体: 2
• LogD (pH = 5.5): 4.368016
• LogD (pH = 7.4): 4.36801
• Log P: 4.368016
• 摩尔折射率: 199.7463 cm^3
• 极化性: 80.292915 Å^3
• 极化表面积: 166.54 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: White Solid

详细说明

Toronto Research Chemicals - B211365

Intermediate in the synthesis of Sialyl Lewis X (S410000).