N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide

• ChemBase编号: 175290
• 分子式: C20H28N2O12
• 平均质量: 488.44252
• 单一同位素质量: 488.16422435
• SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1CO)Oc1ccc(cc1)[N+](=O)[O-])NC(=O)C)O)O)O)O)C
• Canonical SMILES: OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1O)O)O)O)NC(=O)C
• InChI: InChI=1S/C20H28N2O12/c1-8-14(25)16(27)17(28)20(31-8)34-18-12(7-23)33-19(13(15(18)26)21-9(2)24)32-11-5-3-10(4-6-11)22(29)30/h3-6,8,12-20,23,25-28H,7H2,1-2H3,(H,21,24)/t8-,12+,13+,14+,15+,16+,17-,18+,19+,20-/m0/s1
• InChIKey: JQGZMRCVWYGGHU-PIRDJKQGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
• IUPAC传统名: N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-5-{[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl]acetamide
• 别名: 4-Nitrophenyl 2-(Acetylamino)-2-deoxy-4-O-(6-deoxy-α-L-galactopyranosyl)-β-D-glucopyranoside; 4-Nitrophenyl 2-Acetamido-2-deoxy-4-O-α-L-fucopyranosyl)-β-D-glucopyranoside

登记号

• CAS号: 259143-52-7
• PubChem SID: 164231200
• PubChem CID: 71307188

理论计算性质

• LogD (pH = 7.4): -1.670386
• Log P: -1.6703643
• 摩尔折射率: 109.4789 cm^3
• 极化性: 44.011326 Å^3
• 极化表面积: 212.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 11.665637
• 质子受体: 12
• 质子供体: 6
• LogD (pH = 5.5): -1.6703647

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: White Solid
• 熔点: 182-184°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere