[(2R,3S,4R,5R,6S)-3-(acetyloxy)-5-acetamido-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-4-{[(2S,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 174475
• 分子式: C34H41NO17
• 平均质量: 735.68584
• 单一同位素质量: 735.23744886
• SMILES: [C@@H]1([C@H]([C@@H]([C@@H]([C@@H](O1)O[C@H]1[C@@H]([C@@H](O[C@H]([C@H]1NC(=O)C)Oc1ccc2c(c1)oc(=O)cc2C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C
• Canonical SMILES: CC(=O)N[C@@H]1[C@@H](O[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)Oc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C34H41NO17/c1-14-11-26(42)50-24-12-22(9-10-23(14)24)49-33-27(35-16(3)36)30(29(46-19(6)39)25(51-33)13-43-17(4)37)52-34-32(48-21(8)41)31(47-20(7)40)28(15(2)44-34)45-18(5)38/h9-12,15,25,27-34H,13H2,1-8H3,(H,35,36)/t15-,25+,27+,28+,29+,30+,31+,32-,33+,34-/m0/s1
• InChIKey: LIDLYOYZNOWQJP-MESHHLAGSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6S)-3-(acetyloxy)-5-acetamido-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]-4-{[(2S,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6S)-3-(acetyloxy)-5-acetamido-6-[(4-methyl-2-oxochromen-7-yl)oxy]-4-{[(2S,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 7-[[2-(Acetylamino)-2-deoxy-3-O-(6-deoxy-α-L-galactopyranosyl)-β-D-glucopyranosyl]oxy]-4-methyl-2H-1-benzopyran-2-one Pentaacetate; 4-Methylumbelliferyl 2-Acetamido-2-deoxy-3-O-(α-L-fucopyranosyl)-β-D-glucopyranoside Pentaacetate

登记号

• PubChem SID: 164230385
• PubChem CID: 71750664

理论计算性质

• LogD (pH = 5.5): 0.70478666
• LogD (pH = 7.4): 0.70477724
• Log P: 0.70478696
• 摩尔折射率: 167.6843 cm^3
• 极化性: 68.523605 Å^3
• 极化表面积: 223.82 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false
• Acid pKa: 11.99725
• 质子受体: 11
• 质子供体: 1

分子性质

理化性质

• 外观: White Solid