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

• ChemBase编号: 178232
• 分子式: C41H48O14
• 平均质量: 764.81142
• 单一同位素质量: 764.30440622
• SMILES: [C@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)OC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](OC(=O)C)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C41H48O14/c1-25-34(47-21-30-15-9-6-10-16-30)36(48-22-31-17-11-7-12-18-31)38(49-23-32-19-13-8-14-20-32)40(50-25)55-39-37(52-28(4)44)35(51-27(3)43)33(24-46-26(2)42)54-41(39)53-29(5)45/h6-20,25,33-41H,21-24H2,1-5H3/t25-,33+,34+,35-,36+,37-,38-,39+,40-,41-/m0/s1
• InChIKey: MGYSOGKBNZIUDZ-WZJFYCJDSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6R)-3,4,6-tris(acetyloxy)-5-{[(2S,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4S,5R,6R)-3,4,6-tris(acetyloxy)-5-{[(2S,3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl acetate
• 别名: 2-O-[6-Deoxy-2,3,4-tris-O-(phenylmethyl)-α-L-galactopyranosyl]-α-D-galactopyranose 1,3,4,6-Tetraacetate; 1,3,4,6-Tetra-O-acetyl-2-(2',3',4'-tri-O-benzoyl-α-L-fucopyranosyl)-α-D-galactopyranose

登记号

• CAS号: 56889-55-5
• PubChem SID: 164234142
• PubChem CID: 11607410

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 5.2108355
• LogD (pH = 7.4): 5.2108355
• Log P: 5.2108355
• 摩尔折射率: 191.4904 cm^3
• 极化性: 77.73621 Å^3
• 极化表面积: 160.58 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false