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

• ChemBase编号: 175320
• 分子式: C40H41NO18
• 平均质量: 823.74944
• 单一同位素质量: 823.23236348
• SMILES: [C@H]1([C@@H]([C@H](O[C@H]2[C@H]1OC(OC2)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-])OC(=O)c1ccccc1)O[C@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](O[C@@H]2[C@H](OC(=O)c3ccccc3)[C@@H](Oc3ccc(cc3)[N+](=O)[O-])O[C@H]3[C@H]2OC(OC3)c2ccccc2)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C40H41NO18/c1-21(42)49-19-29-31(51-22(2)43)33(52-23(3)44)35(53-24(4)45)40(56-29)59-34-32-30(20-50-38(58-32)26-13-9-6-10-14-26)55-39(54-28-17-15-27(16-18-28)41(47)48)36(34)57-37(46)25-11-7-5-8-12-25/h5-18,29-36,38-40H,19-20H2,1-4H3/t29-,30-,31-,32-,33+,34+,35+,36+,38?,39+,40-/m1/s1
• InChIKey: YOJSXOHWISYBIC-MEJHUUTISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164231230
• PubChem CID: 71307225

理论计算性质

• 质子受体: 13
• 质子供体: 0
• LogD (pH = 5.5): 4.9956417
• LogD (pH = 7.4): 4.9956417
• Log P: 4.9956417
• 摩尔折射率: 193.2329 cm^3
• 极化性: 78.0071 Å^3
• 极化表面积: 232.7 Å^2
• 可自由旋转的化学键: 18
• 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: White Solid