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

• ChemBase编号: 173199
• 分子式: C30H39NO15
• 平均质量: 653.62836
• 单一同位素质量: 653.23196955
• 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]2[C@H]1OC(OC2)c1ccccc1)OC)NC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CO[C@@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@@H]1NC(=O)C)O[C@@H]1O[C@@H](COC(=O)C)[C@@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)c1ccccc1
• InChI: InChI=1S/C30H39NO15/c1-14(32)31-22-25(23-21(43-29(22)37-6)13-39-28(45-23)19-10-8-7-9-11-19)46-30-27(42-18(5)36)26(41-17(4)35)24(40-16(3)34)20(44-30)12-38-15(2)33/h7-11,20-30H,12-13H2,1-6H3,(H,31,32)/t20-,21-,22-,23-,24+,25-,26+,27-,28?,29-,30+/m1/s1
• InChIKey: GSHXJRKOGNLBGH-REABTIFRSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6R)-6-{[(4aR,6R,7R,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4S,5R,6R)-6-{[(4aR,6R,7R,8R,8aS)-7-acetamido-6-methoxy-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}-3,4,5-tris(acetyloxy)oxan-2-yl]methyl acetate
• 别名: Methyl 2-(Acetylamino)-2-deoxy-4,6-O-(phenylmethylene)-3-O-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl)-β-D-glucopyranoside; Methyl 2-Acetamido-4,6-O-benzylidene-3-O-(2,3,4,6-tetra-O-acetyl-β-D-galactopyranosyl-2-deoxy-β-D-glucopyranoside

登记号

• CAS号: 162427-96-5
• PubChem SID: 164229109
• PubChem CID: 71750157

理论计算性质

• Acid pKa: 12.083437
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 0.58129704
• LogD (pH = 7.4): 0.58128935
• Log P: 0.58129734
• 摩尔折射率: 147.6788 cm^3
• 极化性: 61.158394 Å^3
• 极化表面积: 189.68 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: Chloroform; Methanol
• 外观: White to Off-White Powder
• 熔点: 235-240°C