[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-{[(2R,3R,4R,5R,6S)-4-(acetyloxy)-6-(benzyloxy)-5-acetamido-3-hydroxyoxan-2-yl]methoxy}-5-acetamidooxan-2-yl]methyl acetate

• ChemBase编号: 190582
• 分子式: C31H42N2O15
• 平均质量: 682.66958
• 单一同位素质量: 682.25851865
• SMILES: [C@H]1([C@H]([C@@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OCc1ccccc1)NC(=O)C)OC(=O)C)O)NC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@H](OCc3ccccc3)[C@@H]([C@H]([C@H]2O)OC(=O)C)NC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C31H42N2O15/c1-15(34)32-24-28(45-19(5)38)26(40)22(47-30(24)42-12-21-10-8-7-9-11-21)13-43-31-25(33-16(2)35)29(46-20(6)39)27(44-18(4)37)23(48-31)14-41-17(3)36/h7-11,22-31,40H,12-14H2,1-6H3,(H,32,34)(H,33,35)/t22-,23-,24-,25-,26+,27-,28-,29-,30+,31-/m1/s1
• InChIKey: KSYJHORXZDOOAS-HYAHJPCRSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-{[(2R,3R,4R,5R,6S)-4-(acetyloxy)-6-(benzyloxy)-5-acetamido-3-hydroxyoxan-2-yl]methoxy}-5-acetamidooxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-{[(2R,3R,4R,5R,6S)-4-(acetyloxy)-6-(benzyloxy)-5-acetamido-3-hydroxyoxan-2-yl]methoxy}-5-acetamidooxan-2-yl]methyl acetate

登记号

• PubChem SID: 164246492
• PubChem CID: 16397565

理论计算性质

• Acid pKa: 11.836255
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): -1.1473446
• LogD (pH = 7.4): -1.1473582
• Log P: -1.147344
• 摩尔折射率: 156.5091 cm^3
• 极化性: 64.18028 Å^3
• 极化表面积: 220.55 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds