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

• ChemBase编号: 175388
• 分子式: C57H61NO17
• 平均质量: 1032.09074
• 单一同位素质量: 1031.3939495
• SMILES: O(c1ccc(cc1)[N+](=O)[O-])[C@H]1O[C@H]2[C@H]([C@@H]([C@@H]1O)O[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1OCc1ccc(cc1)OC)OCc1ccc(cc1)OC)OCc1ccc(cc1)OC)COCc1ccc(cc1)OC)O[C@@H](OC2)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CO[C@@H]1[C@H](O[C@H]([C@H]([C@@H]1OCc1ccc(cc1)OC)OCc1ccc(cc1)OC)COCc1ccc(cc1)OC)O[C@@H]1[C@H](O)[C@@H](Oc2ccc(cc2)[N+](=O)[O-])O[C@H]2[C@H]1O[C@@H](OC2)c1ccccc1
• InChI: InChI=1S/C57H61NO17/c1-62-42-20-10-36(11-21-42)30-66-34-47-50(67-31-37-12-22-43(63-2)23-13-37)53(68-32-38-14-24-44(64-3)25-15-38)54(69-33-39-16-26-45(65-4)27-17-39)57(73-47)75-52-49(59)56(71-46-28-18-41(19-29-46)58(60)61)72-48-35-70-55(74-51(48)52)40-8-6-5-7-9-40/h5-29,47-57,59H,30-35H2,1-4H3/t47-,48-,49-,50-,51-,52-,53+,54-,55-,56+,57-/m1/s1
• InChIKey: XNBZGSIZIWAFQI-GAUKYKJZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4aR,6R,7R,8R,8aR)-6-(4-nitrophenoxy)-2-phenyl-8-{[(2R,3R,4S,5R,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-{[(4-methoxyphenyl)methoxy]methyl}oxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-ol
• IUPAC传统名: (2R,4aR,6R,7R,8R,8aR)-6-(4-nitrophenoxy)-2-phenyl-8-{[(2R,3R,4S,5R,6R)-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-{[(4-methoxyphenyl)methoxy]methyl}oxan-2-yl]oxy}-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-7-ol
• 别名: 4-Nitrophenyl 3-O-(2',3',4',6'-tetra-O-4-methoxybenzyl-α-D-glucopyranosyl)-4,6-benzylidene-α-D-glucopyranoside

登记号

• PubChem SID: 164231298
• PubChem CID: 71751105

理论计算性质

• Acid pKa: 12.342426
• 质子受体: 17
• 质子供体: 1
• LogD (pH = 5.5): 9.575554
• LogD (pH = 7.4): 9.575549
• Log P: 9.575554
• 摩尔折射率: 270.1129 cm^3
• 极化性: 106.92572 Å^3
• 极化表面积: 195.27 Å^2
• 可自由旋转的化学键: 23
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Pale Yellow Solid