(2R,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-(4-nitrophenoxy)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl acetate

• ChemBase编号: 175348
• 分子式: C24H31NO16
• 平均质量: 589.50004
• 单一同位素质量: 589.16428392
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1O)O)O)CO)Oc1ccc(cc1)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: OC[C@@H]1O[C@H](OC[C@@H]2O[C@H](Oc3ccc(cc3)[N+](=O)[O-])[C@H]([C@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C)[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C24H31NO16/c1-10(27)36-20-16(9-35-23-19(32)18(31)17(30)15(8-26)40-23)41-24(22(38-12(3)29)21(20)37-11(2)28)39-14-6-4-13(5-7-14)25(33)34/h4-7,15-24,26,30-32H,8-9H2,1-3H3/t15-,16-,17-,18+,19-,20-,21+,22-,23+,24+/m1/s1
• InChIKey: FLQHJPDCSMJRET-DPQONFQJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-(4-nitrophenoxy)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl acetate
• IUPAC传统名: (2R,3R,4S,5R,6R)-3,5-bis(acetyloxy)-2-(4-nitrophenoxy)-6-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-4-yl acetate
• 别名: 4-Nitrophenyl-6-O-α-D-glucopyranosyl-(2,3,4-O-triacetyl)-α-D-glucopyranoside

登记号

• PubChem SID: 164231258
• PubChem CID: 71307179

理论计算性质

• Acid pKa: 12.210857
• 质子受体: 13
• 质子供体: 4
• LogD (pH = 5.5): -1.1058629
• LogD (pH = 7.4): -1.1058695
• Log P: -1.1058629
• 摩尔折射率: 127.3758 cm^3
• 极化性: 52.025284 Å^3
• 极化表面积: 242.56 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: White Solid