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

• ChemBase编号: 184590
• 分子式: C27H27NO12S
• 平均质量: 589.56778
• 单一同位素质量: 589.12539631
• SMILES: c1(c(=O)c2c(oc1C)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)oc(c(c3=O)c2cscn2)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C27H27NO12S/c1-12-22(19-10-41-11-28-19)23(33)18-7-6-17(8-20(18)35-12)39-27-26(38-16(5)32)25(37-15(4)31)24(36-14(3)30)21(40-27)9-34-13(2)29/h6-8,10-11,21,24-27H,9H2,1-5H3/t21-,24-,25+,26-,27-/m1/s1
• InChIKey: QLPBVUOEXHYSIY-BYBMWWPSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240500
• PubChem CID: 16396022

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.7771521
• LogD (pH = 7.4): 1.7771524
• Log P: 1.7771524
• 摩尔折射率: 137.127 cm^3
• 极化性: 54.708347 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