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

• ChemBase编号: 174506
• 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)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)O[C@H]1[C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)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
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@@H]1O[C@@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=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)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C48H58O28/c1-19-14-36(59)71-32-15-30(12-13-31(19)32)70-46-43(67-27(9)56)41(65-25(7)54)38(34(72-46)17-61-21(3)50)75-48-45(69-29(11)58)42(66-26(8)55)39(35(74-48)18-62-22(4)51)76-47-44(68-28(10)57)40(64-24(6)53)37(63-23(5)52)33(73-47)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: RWTQMFHHAKKHDH-LUYOUXSISA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-{[(2R,3R,4S,5R,6S)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]oxy}oxan-3-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 7-[(O-β-D-glucopyranosyl-triacetate-(14)-O-β-D-glucopyranosyl-triacetate-(14)-β-D-glucopyranosyl-tetraacetate)oxy]-4-methyl-2H-1-benzopyran-2-one; 4-Methylumbelliferyl β-D-Cellotrioside Decaacetate

登记号

• PubChem SID: 164230416
• PubChem CID: 71750687

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

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Off-White Solid

安全信息

• 保存条件: -20°C Freezer