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

• ChemBase编号: 175397
• 分子式: C26H33NO17
• 平均质量: 631.53672
• 单一同位素质量: 631.1748486
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)Oc1ccc(cc1)[N+](=O)[O-])O[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)O)O
• Canonical SMILES: OC[C@@H]1O[C@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H33NO17/c1-11(29)37-10-18-21(38-12(2)30)23(39-13(3)31)24(40-14(4)32)26(43-18)44-22-20(34)19(33)17(9-28)42-25(22)41-16-7-5-15(6-8-16)27(35)36/h5-8,17-26,28,33-34H,9-10H2,1-4H3/t17-,18-,19-,20+,21-,22+,23+,24+,25+,26-/m1/s1
• InChIKey: PZFOIXKCWZUCOH-VDWIOFMPSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 4-Nitrophenyl 2-O-(2,3,4,6-Tri-O-acetyl-α-D-mannopyranosyl)-α-D-mannopyranoside

登记号

• PubChem SID: 164231307
• PubChem CID: 71307212

理论计算性质

• Acid pKa: 12.705586
• 质子受体: 13
• 质子供体: 3
• LogD (pH = 5.5): -0.66473746
• LogD (pH = 7.4): -0.66473955
• Log P: -0.6647374
• 摩尔折射率: 136.5273 cm^3
• 极化性: 55.88091 Å^3
• 极化表面积: 248.63 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White Solid
• 熔点: 105--107°C