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

• ChemBase编号: 182185
• 分子式: C26H25NO12S
• 平均质量: 575.5412
• 单一同位素质量: 575.10974625
• SMILES: c1(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)c1ncsc1
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2cscn2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H25NO12S/c1-12(28)33-9-21-23(35-13(2)29)24(36-14(3)30)25(37-15(4)31)26(39-21)38-16-5-6-17-20(7-16)34-8-18(22(17)32)19-10-40-11-27-19/h5-8,10-11,21,23-26H,9H2,1-4H3/t21-,23-,24+,25-,26-/m1/s1
• InChIKey: FTTWZJAWPMLVKX-XDXGNBCUSA-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-(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-(1,3-thiazol-4-yl)chromen-7-yl]oxy}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164238095
• PubChem CID: 16395383

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.5750793
• LogD (pH = 7.4): 1.5750797
• Log P: 1.5750797
• 摩尔折射率: 131.3079 cm^3
• 极化性: 52.890095 Å^3
• 极化表面积: 162.85 Å^2
• 可自由旋转的化学键: 12
• 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