(2R,3S,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 1689
• 分子式: C18H32N2O15
• 平均质量: 516.45108
• 单一同位素质量: 516.18026833
• SMILES: OC[C@H]1N/C(=N\O)/[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)N/C(=N\O)/[C@H]([C@H]2O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@@H](CO)[C@@H]([C@H]([C@@H]1O)O)O)O)O
• InChI: InChI=1S/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5+,6-,7+,8-,9-,10-,11+,12+,13-,14+,15-,17-,18+/m1/s1
• InChIKey: AHRWQUNEPBVNOT-JUQSOTOUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2R,3S,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6Z)-4,5-dihydroxy-6-(hydroxyimino)-2-(hydroxymethyl)piperidin-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: Maltosyl-Alpha (1,4)-D-Gluconhydroximo-1,5-Lactam

登记号

• PubChem SID: 46508254; 160965146
• PubChem CID: 46936258

理论计算性质

JChem

• Acid pKa: 9.328291
• 质子受体: 17
• 质子供体: 12
• LogD (pH = 5.5): -6.8955894
• LogD (pH = 7.4): -6.9005966
• Log P: -6.8955255
• 摩尔折射率: 105.3769 cm^3
• 极化性: 44.009766 Å^3
• 极化表面积: 283.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.95
• LOG S: -0.43
• 溶解度: 1.94e+02 g/l

详细说明

DrugBank - DB01922

Drug information: experimental