[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-4-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 173217
• 分子式: C23H35NO15
• 平均质量: 565.5217
• 单一同位素质量: 565.20066943
• 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]1NC(=O)C)OC)CO)O)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: OC[C@@H]1O[C@H](OC)[C@H]([C@H]([C@H]1O)O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C23H35NO15/c1-9(26)24-16-19(17(31)14(7-25)37-22(16)32-6)39-23-21(36-13(5)30)20(35-12(4)29)18(34-11(3)28)15(38-23)8-33-10(2)27/h14-23,25,31H,7-8H2,1-6H3,(H,24,26)/t14-,15-,16-,17+,18+,19-,20+,21-,22+,23+/m1/s1
• InChIKey: UGSIDYFMHBBYOM-YUVNFOKTSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-4-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-4-yl]oxy}oxan-2-yl]methyl acetate
• 别名: Methyl 2-(Acetylamino)-2-deoxy-3-O-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl)-α-D-galactopyranoside; Methyl 2-Acetamido-2-deoxy-O-[β-D-(2,3,4,6-tetraacetyl) galactopyranosyl]-α-D-galactopyranoside

登记号

• CAS号: 141342-92-9
• PubChem SID: 164229127
• PubChem CID: 71750166

理论计算性质

• Acid pKa: 11.971598
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): -2.5837822
• LogD (pH = 7.4): -2.5837924
• Log P: -2.583782
• 摩尔折射率: 120.7952 cm^3
• 极化性: 50.498905 Å^3
• 极化表面积: 211.68 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Crystalline Solid
• 熔点: 98-100°C Softens and Melts at 118-120°C