methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2S)-5-(acetyloxy)-2-[3-(acetyloxy)-4-methoxyphenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylate

• ChemBase编号: 169889
• 分子式: C33H34O17
• 平均质量: 702.61286
• 单一同位素质量: 702.17959963
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1cc(c(cc1)OC)OC(=O)C)OC(=O)C)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2cc(OC(=O)C)c3c(c2)O[C@@H](CC3=O)c2ccc(c(c2)OC(=O)C)OC)[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C33H34O17/c1-14(34)43-24-10-19(8-9-22(24)41-6)23-13-21(39)27-25(44-15(2)35)11-20(12-26(27)49-23)48-33-31(47-18(5)38)29(46-17(4)37)28(45-16(3)36)30(50-33)32(40)42-7/h8-12,23,28-31,33H,13H2,1-7H3/t23-,28-,29-,30-,31+,33+/m0/s1
• InChIKey: MUFIVTAGNPDRNA-LKPGWUNWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2S)-5-(acetyloxy)-2-[3-(acetyloxy)-4-methoxyphenyl]-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl]oxy}oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[(2S)-5-(acetyloxy)-2-[3-(acetyloxy)-4-methoxyphenyl]-4-oxo-2,3-dihydro-1-benzopyran-7-yl]oxy}oxane-2-carboxylate
• 别名: Hesperetin 3,4-Di-O-acetyl 7-(2',3',4'-Tri-O-acetyl-β-D-glucuronic Acid Methyl Ester)

登记号

• PubChem SID: 162264021
• PubChem CID: 71317211

理论计算性质

• Acid pKa: 13.90463
• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): 1.3705661
• LogD (pH = 7.4): 1.370566
• Log P: 1.3705661
• 摩尔折射率: 160.2914 cm^3
• 极化性: 64.89689 Å^3
• 极化表面积: 211.79 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate; Methanol
• 外观: Light Yellow Solid

详细说明

Toronto Research Chemicals - H289530

Derivative of a Hesperetin (H289500) metabolite involved in osteoblast differentiation.

参考文献

• Kim, D., et al.: J. Cell Biochem., 101, 790 (2007)
• Brand, W., et al.: Drug Metab. Dispos., 36, 1794 (2007)