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

• ChemBase编号: 178900
• 分子式: C41H42O17
• 平均质量: 806.76198
• 单一同位素质量: 806.24219988
• SMILES: [C@H]1([C@@H]([C@@H](C(O[C@H]1COC(=O)C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1OC(O[C@@H]2O[C@@H](C)[C@H]([C@@H]([C@@H]2OC(=O)c2ccccc2)OC(=O)c2ccccc2)OC(=O)c2ccccc2)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C41H42O17/c1-22-31(55-37(46)27-15-9-6-10-16-27)33(56-38(47)28-17-11-7-12-18-28)36(57-39(48)29-19-13-8-14-20-29)40(50-22)58-41-35(53-26(5)45)34(52-25(4)44)32(51-24(3)43)30(54-41)21-49-23(2)42/h6-20,22,30-36,40-41H,21H2,1-5H3/t22-,30+,31+,32-,33+,34-,35+,36-,40-,41?/m0/s1
• InChIKey: UXNYIHARYJIQFI-OLLQUGAISA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6S)-4,5-bis(benzoyloxy)-6-methyl-2-{[(3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-3-yl benzoate
• IUPAC传统名: (2S,3S,4R,5R,6S)-4,5-bis(benzoyloxy)-6-methyl-2-{[(3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-3-yl benzoate
• 别名: 1-O-(2',3',4'-Tri-O-benzoyl-α-L-fucopyranosyl)-2,3,4,6-tetra-O-acetyl-galactopyranoside

登记号

• PubChem SID: 164234810
• PubChem CID: 71752681

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 5.5939364
• LogD (pH = 7.4): 5.5939364
• Log P: 5.5939364
• 摩尔折射率: 192.865 cm^3
• 极化性: 78.042274 Å^3
• 极化表面积: 211.79 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: White Foam