(4aR,6R,7R,8S,8aS)-6-(4-nitrophenoxy)-2-phenyl-7-{[(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-8-ol

• ChemBase编号: 175387
• 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[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1OCc1ccc(cc1)OC)OCc1ccc(cc1)OC)OCc1ccc(cc1)OC)COCc1ccc(cc1)OC)O)OC(OC2)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CO[C@@H]1[C@H](OCc2ccc(cc2)OC)[C@H](O[C@H]([C@H]1OCc1ccc(cc1)OC)COCc1ccc(cc1)OC)O[C@@H]1[C@@H](Oc2ccc(cc2)[N+](=O)[O-])O[C@H]2[C@H]([C@@H]1O)OC(OC2)c1ccccc1
• InChI: InChI=1S/C57H61NO17/c1-62-42-20-10-36(11-21-42)30-66-34-47-51(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(72-47)75-52-49(59)50-48(35-70-55(74-50)40-8-6-5-7-9-40)73-56(52)71-46-28-18-41(19-29-46)58(60)61/h5-29,47-57,59H,30-35H2,1-4H3/t47-,48-,49+,50-,51-,52-,53+,54-,55?,56+,57-/m1/s1
• InChIKey: ZKPOBNUQUYIQOA-KPRGIXROSA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6R,7R,8S,8aS)-6-(4-nitrophenoxy)-2-phenyl-7-{[(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-8-ol
• IUPAC传统名: (4aR,6R,7R,8S,8aS)-6-(4-nitrophenoxy)-2-phenyl-7-{[(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-8-ol
• 别名: 4-Nitrophenyl 2-O-(2',3',4',6'-tetra-O-4-methoxybenzyl-α-D-glucopyranosyl)-4,6-benzylidene-α-D-glucopyranoside

登记号

• PubChem SID: 164231297
• PubChem CID: 71307231

理论计算性质

• Acid pKa: 12.955831
• 质子受体: 17
• 质子供体: 1
• LogD (pH = 5.5): 9.575554
• LogD (pH = 7.4): 9.575552
• 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