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

• ChemBase编号: 174491
• 分子式: C46H57NO25
• 平均质量: 1023.93648
• 单一同位素质量: 1023.32196633
• SMILES: O(c1cc2c(cc1)c(cc(=O)o2)C)[C@H]1[C@H]([C@H]([C@H](O[C@H]2[C@H]([C@H]([C@H]([C@@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)[C@@H](O1)COC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C)OC(=O)C)OC(=O)C)OC(=O)C)NC(=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)OC(=O)C)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C46H57NO25/c1-18-14-34(57)68-31-15-29(12-13-30(18)31)67-44-35(47-20(3)48)39(72-45-42(65-27(10)55)40(63-25(8)53)36(19(2)60-45)61-23(6)51)37(32(69-44)16-58-21(4)49)71-46-43(66-28(11)56)41(64-26(9)54)38(62-24(7)52)33(70-46)17-59-22(5)50/h12-15,19,32-33,35-46H,16-17H2,1-11H3,(H,47,48)/t19-,32+,33+,35+,36+,37+,38-,39+,40+,41-,42-,43+,44+,45-,46-/m0/s1
• InChIKey: KDPLRAZOVYNOCS-HYOQJRDNSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-2-[(acetyloxy)methyl]-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-3-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2R,3S,4R,5R,6S)-2-[(acetyloxy)methyl]-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-3-yl]oxy}oxan-2-yl]methyl acetate
• 别名: Lewis X Trisaccharide 4-Methylumbelliferyl Glycoside Nonaacetate; O'-(4-Methylumbelliferyl)-O6-acetyl-2-acetylamino-O3-(tri-O-acetyl-α-L-fucopyranosyl)-O4-(tetra-O-acetyl-β-D-galactopyranosyl)-2-deoxy-β-D-glucopyranose

登记号

• PubChem SID: 164230401
• PubChem CID: 71307151

理论计算性质

• Acid pKa: 11.935549
• 质子受体: 16
• 质子供体: 1
• LogD (pH = 5.5): 0.2573272
• LogD (pH = 7.4): 0.25731635
• Log P: 0.25732756
• 摩尔折射率: 227.5521 cm^3
• 极化性: 93.883125 Å^3
• 极化表面积: 321.18 Å^2
• 可自由旋转的化学键: 25
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: White Foam

详细说明

Toronto Research Chemicals - M334130

Lewis X Trisaccharide, 4-Methylumbelliferyl Glycoside (L395600) derivative.