[(2R,3R,4S,5S,6R)-6-{[(2R,4aR,6R,7S,8S,8aS)-8-hydroxy-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate

• ChemBase编号: 175396
• 分子式: C33H37NO17
• 平均质量: 719.64338
• 单一同位素质量: 719.20614873
• SMILES: [C@H]12[C@@H]([C@@H]([C@H](O[C@@H]1CO[C@H](O2)c1ccccc1)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
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@@H](Oc3ccc(cc3)[N+](=O)[O-])O[C@H]3[C@H]([C@@H]2O)O[C@@H](OC3)c2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C33H37NO17/c1-16(35)42-14-24-27(44-17(2)36)29(45-18(3)37)30(46-19(4)38)33(49-24)51-28-25(39)26-23(15-43-31(50-26)20-8-6-5-7-9-20)48-32(28)47-22-12-10-21(11-13-22)34(40)41/h5-13,23-33,39H,14-15H2,1-4H3/t23-,24-,25+,26-,27-,28+,29+,30+,31-,32+,33-/m1/s1
• InChIKey: APYFCGBWFSVXEH-LTEQIBTRSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5S,6R)-6-{[(2R,4aR,6R,7S,8S,8aS)-8-hydroxy-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5S,6R)-6-{[(2R,4aR,6R,7S,8S,8aS)-8-hydroxy-6-(4-nitrophenoxy)-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• 别名: 4-Nitrophenyl 2-O-(2,3,4,6-Tri-O-acetyl-α-D-mannopyranosyl)-4,6-O-benzylidene-α-D-mannopyranoside

登记号

• PubChem SID: 164231306
• PubChem CID: 71751106

理论计算性质

• Acid pKa: 12.95583
• 质子受体: 13
• 质子供体: 1
• LogD (pH = 5.5): 2.500342
• LogD (pH = 7.4): 2.5003407
• Log P: 2.500342
• 摩尔折射率: 163.4109 cm^3
• 极化性: 66.537285 Å^3
• 极化表面积: 226.63 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; Dichlormethane; Ethyl Acetate
• 外观: White Solid
• 熔点: 110-112°C