(2S,3S,4S,5S,6R)-2-{[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-(4-nitrophenoxy)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 175159
• 分子式: C24H35NO18
• 平均质量: 625.5306
• 单一同位素质量: 625.18541329
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)Oc1ccc(cc1)[N+](=O)[O-])O)O[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CO)O)O)O)O
• Canonical SMILES: OC[C@@H]1O[C@H](O[C@H]2[C@H](O)[C@H](CO[C@H]3O[C@@H](CO)[C@H]([C@@H]([C@@H]3O)O)O)O[C@H]([C@H]2O)Oc2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C24H35NO18/c26-5-10-13(28)16(31)18(33)22(40-10)38-7-12-15(30)21(43-23-19(34)17(32)14(29)11(6-27)41-23)20(35)24(42-12)39-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11-,12-,13-,14-,15-,16+,17+,18+,19+,20+,21+,22+,23-,24-/m1/s1
• InChIKey: WZQKXMSRAHORNV-SXZGLYHGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4S,5S,6R)-2-{[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-(4-nitrophenoxy)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3S,4S,5S,6R)-2-{[(2R,3R,4S,5S,6S)-3,5-dihydroxy-6-(4-nitrophenoxy)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: Man1-α-6[Man1-α-3]Man-β-O-pnp; 4-Nitrophenyl 3,6-Di-O-(α-D-mannopyranosyl)-β-D-mannopyranoside

登记号

• PubChem SID: 164231069
• PubChem CID: 71307223

理论计算性质

• Acid pKa: 11.751764
• 质子受体: 18
• 质子供体: 10
• LogD (pH = 5.5): -4.200075
• LogD (pH = 7.4): -4.200094
• Log P: -4.2000747
• 摩尔折射率: 132.3346 cm^3
• 极化性: 54.27206 Å^3
• 极化表面积: 303.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol; Water
• 外观: White Solid