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

• ChemBase编号: 175385
• 分子式: C40H41NO19
• 平均质量: 839.74884
• 单一同位素质量: 839.2272781
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H](O[C@H]([C@H]1OC(=O)c1ccccc1)Oc1ccc(cc1)[N+](=O)[O-])CO)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: OC[C@@H]1O[C@@H](Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1OC(=O)c1ccccc1)O[C@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)c1ccccc1
• InChI: InChI=1S/C40H41NO19/c1-21(43)51-20-30-32(52-22(2)44)33(53-23(3)45)35(54-24(4)46)40(57-30)60-34-31(58-37(47)25-11-7-5-8-12-25)29(19-42)56-39(55-28-17-15-27(16-18-28)41(49)50)36(34)59-38(48)26-13-9-6-10-14-26/h5-18,29-36,39-40,42H,19-20H2,1-4H3/t29-,30-,31-,32-,33+,34+,35+,36+,39-,40-/m1/s1
• InChIKey: OEJXXHZJFGMEDX-QJYYACBASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,4S,5S,6S)-5-(benzoyloxy)-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-{[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-3-yl benzoate
• IUPAC传统名: (2R,3R,4S,5S,6S)-5-(benzoyloxy)-2-(hydroxymethyl)-6-(4-nitrophenoxy)-4-{[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-3-yl benzoate
• 别名: p-Nitrophenyl 3-O-(2,3,4,6-Tetra-O-acetyl-α-D-mannopyranosyl)-2,4-di-O-benzoyl-β-D-mannopyranoside

登记号

• PubChem SID: 164231295
• PubChem CID: 71307224

理论计算性质

• Acid pKa: 14.581562
• 质子受体: 13
• 质子供体: 1
• LogD (pH = 5.5): 4.3258624
• LogD (pH = 7.4): 4.3258624
• Log P: 4.3258624
• 摩尔折射率: 196.1713 cm^3
• 极化性: 78.77247 Å^3
• 极化表面积: 260.77 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: White Foam