[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(5Z)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate

• ChemBase编号: 182248
• 分子式: C24H25NO10S2
• 平均质量: 551.586
• 单一同位素质量: 551.09198801
• SMILES: N1([C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=S)S/C(=C\c2ccccc2)/C1=O
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)N1C(=S)S/C(=C\c2ccccc2)/C1=O
• InChI: InChI=1S/C24H25NO10S2/c1-12(26)31-11-17-19(32-13(2)27)20(33-14(3)28)21(34-15(4)29)23(35-17)25-22(30)18(37-24(25)36)10-16-8-6-5-7-9-16/h5-10,17,19-21,23H,11H2,1-4H3/b18-10-/t17-,19-,20+,21-,23-/m1/s1
• InChIKey: LDZMLSWJYIOGHW-OBHSSQEFSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(5Z)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(5Z)-4-oxo-5-(phenylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164238158
• PubChem CID: 16395398

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.314044
• LogD (pH = 7.4): 2.314044
• Log P: 2.314044
• 摩尔折射率: 133.3767 cm^3
• 极化性: 53.516357 Å^3
• 极化表面积: 134.74 Å^2
• 可自由旋转的化学键: 11
• 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