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

• ChemBase编号: 184570
• 分子式: C28H29NO12S
• 平均质量: 603.59436
• 单一同位素质量: 603.14104637
• SMILES: c1(c2nc(sc2)C)c(=O)c2c(oc1C)cc(OC1[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]1OC(Oc2ccc3c(c2)oc(c(c3=O)c2csc(n2)C)C)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H29NO12S/c1-12-23(20-11-42-13(2)29-20)24(34)19-8-7-18(9-21(19)36-12)40-28-27(39-17(6)33)26(38-16(5)32)25(37-15(4)31)22(41-28)10-35-14(3)30/h7-9,11,22,25-28H,10H2,1-6H3/t22-,25-,26+,27-,28?/m1/s1
• InChIKey: MPYSQDHQADOJMQ-UPWJCTTDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164240480
• PubChem CID: 16396013

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 1.9002144
• LogD (pH = 7.4): 1.900217
• Log P: 1.9002172
• 摩尔折射率: 141.5677 cm^3
• 极化性: 56.452103 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: Derivatives & analogs of Natural Compounds