[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 212035
• 分子式: C32H29NO12S
• 平均质量: 651.63716
• 单一同位素质量: 651.14104637
• SMILES: c1(c2nc(sc2)c2ccccc2)c(=O)c2c(oc1)cc(O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)cc2
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2csc(n2)c2ccccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C32H29NO12S/c1-16(34)39-14-26-28(41-17(2)35)29(42-18(3)36)30(43-19(4)37)32(45-26)44-21-10-11-22-25(12-21)40-13-23(27(22)38)24-15-46-31(33-24)20-8-6-5-7-9-20/h5-13,15,26,28-30,32H,14H2,1-4H3/t26-,28-,29+,30-,32-/m1/s1
• InChIKey: PWIRHUXIHIJIMB-RRFVWWEKSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-{[4-oxo-3-(2-phenyl-1,3-thiazol-4-yl)chromen-7-yl]oxy}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164267945
• PubChem CID: 16404217

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 3.5998497
• LogD (pH = 7.4): 3.59985
• Log P: 3.59985
• 摩尔折射率: 166.4095 cm^3
• 极化性: 63.003433 Å^3
• 极化表面积: 162.85 Å^2
• 可自由旋转的化学键: 13
• 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