2-(acetyloxy)-1-[(2S,3R,4S,5S)-3,4-bis(acetyloxy)-5-({2-[3,4-bis(acetyloxy)phenyl]-4-oxo-5-(2-oxopropyl)-4H-chromen-7-yl}oxy)oxolan-2-yl]ethyl acetate

• ChemBase编号: 182589
• 分子式: C36H36O17
• 平均质量: 740.66084
• 单一同位素质量: 740.19524969
• SMILES: [C@@H]1([C@@H]([C@@H](O[C@H]1Oc1cc2c(c(=O)cc(o2)c2cc(c(OC(=O)C)cc2)OC(=O)C)c(c1)CC(=O)C)C(OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC([C@@H]1O[C@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)Oc1cc(CC(=O)C)c2c(c1)oc(cc2=O)c1ccc(c(c1)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C36H36O17/c1-16(37)10-24-11-25(13-30-32(24)26(44)14-28(52-30)23-8-9-27(46-18(3)39)29(12-23)47-19(4)40)51-36-35(50-22(7)43)34(49-21(6)42)33(53-36)31(48-20(5)41)15-45-17(2)38/h8-9,11-14,31,33-36H,10,15H2,1-7H3/t31?,33-,34+,35-,36+/m0/s1
• InChIKey: JHUNHTOHTUZTKV-HBFCSRGLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(acetyloxy)-1-[(2S,3R,4S,5S)-3,4-bis(acetyloxy)-5-({2-[3,4-bis(acetyloxy)phenyl]-4-oxo-5-(2-oxopropyl)-4H-chromen-7-yl}oxy)oxolan-2-yl]ethyl acetate
• IUPAC传统名: 2-(acetyloxy)-1-[(2S,3R,4S,5S)-3,4-bis(acetyloxy)-5-({2-[3,4-bis(acetyloxy)phenyl]-4-oxo-5-(2-oxopropyl)chromen-7-yl}oxy)oxolan-2-yl]ethyl acetate

登记号

• PubChem SID: 164238499
• PubChem CID: 16395481

理论计算性质

• Acid pKa: 13.344138
• 质子受体: 11
• 质子供体: 0
• LogD (pH = 5.5): 1.3421491
• LogD (pH = 7.4): 1.3421485
• Log P: 1.3421491
• 摩尔折射率: 174.826 cm^3
• 极化性: 69.571075 Å^3
• 极化表面积: 219.63 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds