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

• ChemBase编号: 174515
• 分子式: C48H58O28
• 平均质量: 1082.95732
• 单一同位素质量: 1082.31146122
• SMILES: [C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)OC[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC[C@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)Oc1ccc2c(c1)oc(=O)cc2C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3O[C@@H](Oc4ccc5c(c4)oc(=O)cc5C)[C@H]([C@H]([C@@H]3OC(=O)C)OC(=O)C)OC(=O)C)[C@H]([C@H]([C@@H]2OC(=O)C)OC(=O)C)OC(=O)C)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C48H58O28/c1-19-14-36(59)73-32-15-30(12-13-31(19)32)72-48-45(71-29(11)58)42(68-26(8)55)39(65-23(5)52)35(76-48)18-62-47-44(70-28(10)57)41(67-25(7)54)38(64-22(4)51)34(75-47)17-61-46-43(69-27(9)56)40(66-24(6)53)37(63-21(3)50)33(74-46)16-60-20(2)49/h12-15,33-35,37-48H,16-18H2,1-11H3/t33-,34-,35-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47-,48-/m1/s1
• InChIKey: CTNHLRJUUIIYHN-YTNQLRFASA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-2-yl]methoxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-2-yl]methoxy}oxan-2-yl]methoxy}oxan-2-yl]methyl acetate
• 别名: 7-[(O-β-D-Glucopyranosyl-(1-6)-O-β-D-glucopyranosyl-(1-6)-β-D-glucopyranosyl)oxy]-4-methyl-2H-1-benzopyran-2-one Decaacetate; 4-Methylumbelliferyl β-D-Gentotrioside Decaacetate

登记号

• PubChem SID: 164230425
• PubChem CID: 71750692

理论计算性质

• 质子受体: 17
• 质子供体: 0
• LogD (pH = 5.5): 0.38070363
• LogD (pH = 7.4): 0.38070363
• Log P: 0.38070363
• 摩尔折射率: 236.2975 cm^3
• 极化性: 98.03022 Å^3
• 极化表面积: 344.68 Å^2
• 可自由旋转的化学键: 29
• 里宾斯基五规则: false