(2S,3S,4R,5R,6S)-3,5-bis(benzoyloxy)-2-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-6-methyloxan-4-yl benzoate

• ChemBase编号: 174545
• 分子式: C43H40O15
• 平均质量: 796.7687
• 单一同位素质量: 796.23672058
• SMILES: [C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)Oc1ccc2c(c1)oc(=O)cc2C)O[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)C)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)O)O
• Canonical SMILES: OC[C@@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3C)[C@H]([C@H]([C@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C43H40O15/c1-23-20-32(45)53-30-21-28(18-19-29(23)30)52-42-36(34(47)33(46)31(22-44)54-42)58-43-38(57-41(50)27-16-10-5-11-17-27)37(56-40(49)26-14-8-4-9-15-26)35(24(2)51-43)55-39(48)25-12-6-3-7-13-25/h3-21,24,31,33-38,42-44,46-47H,22H2,1-2H3/t24-,31+,33-,34-,35+,36+,37+,38-,42+,43-/m0/s1
• InChIKey: KLLPZKHKRGTNCW-NBRQMCIXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S,4R,5R,6S)-3,5-bis(benzoyloxy)-2-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]oxan-3-yl]oxy}-6-methyloxan-4-yl benzoate
• IUPAC传统名: (2S,3S,4R,5R,6S)-3,5-bis(benzoyloxy)-2-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(4-methyl-2-oxochromen-7-yl)oxy]oxan-3-yl]oxy}-6-methyloxan-4-yl benzoate
• 别名: 4-Methylumbelliferyl 2-O-(2,3,4-Tri-O-benzoyl-α-L-fucopyranosyl)-β-D-galactopyranoside

登记号

• PubChem SID: 164230455
• PubChem CID: 71307156

理论计算性质

• Acid pKa: 12.705586
• 质子受体: 11
• 质子供体: 3
• LogD (pH = 5.5): 6.2730947
• LogD (pH = 7.4): 6.2730927
• Log P: 6.2730947
• 摩尔折射率: 200.2915 cm^3
• 极化性: 79.454895 Å^3
• 极化表面积: 202.81 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: White Solid