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

• ChemBase编号: 92106
• 分子式: C28H39NO18
• 平均质量: 677.60516
• 单一同位素质量: 677.21671341
• SMILES: O1[C@H](OC(=O)C)[C@H]([C@H]([C@H](C1COC(=O)C)O[C@H]1OC(COC(=O)C)[C@H](OC(=O)C)[C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)OCC1O[C@H](OC(=O)C)[C@H]([C@H]([C@H]1O[C@H]1OC(COC(=O)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C28H39NO18/c1-11(30)29-21-24(41-15(5)34)22(19(9-38-12(2)31)45-27(21)44-18(8)37)47-28-26(43-17(7)36)25(42-16(6)35)23(40-14(4)33)20(46-28)10-39-13(3)32/h19-28H,9-10H2,1-8H3,(H,29,30)/t19?,20?,21-,22-,23-,24+,25+,26-,27-,28+/m0/s1
• InChIKey: XKTWMUHXXMTTHP-ZPIIPPMVSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R,5S,6R)-4,6-bis(acetyloxy)-5-acetamido-3-{[(2R,3S,4R,5S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(3R,4R,5S,6R)-4,6-bis(acetyloxy)-5-acetamido-3-{[(2R,3S,4R,5S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• 别名: N-Acetyllactosamine heptaacetate 98%

登记号

• CAS号: 36954-63-9
• MDL号: MFCD00151198
• PubChem SID: 162078804
• PubChem CID: 71299585

理论计算性质

• Acid pKa: 11.9854965
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): -1.9035325
• LogD (pH = 7.4): -1.9035422
• Log P: -1.9035321
• 摩尔折射率: 143.4985 cm^3
• 极化性: 60.19292 Å^3
• 极化表面积: 240.89 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false