1-(5-ethyl-2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 182348
• 分子式: C19H23NO8S
• 平均质量: 425.45282
• 单一同位素质量: 425.1144377
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)Oc1cc(c(C(=O)Cc2ncsc2)cc1CC)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)c(cc2CC)C(=O)Cc2cscn2)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C19H23NO8S/c1-2-9-3-11(12(22)4-10-7-29-8-20-10)13(23)5-14(9)27-19-18(26)17(25)16(24)15(6-21)28-19/h3,5,7-8,15-19,21,23-26H,2,4,6H2,1H3/t15-,16-,17+,18-,19-/m1/s1
• InChIKey: NKDZRMPVDGWIBT-UJWQCDCRSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(5-ethyl-2-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2-(1,3-thiazol-4-yl)ethanone

登记号

• PubChem SID: 164238258
• PubChem CID: 16395423

理论计算性质

• Acid pKa: 10.003841
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 1.142631
• LogD (pH = 7.4): 1.1415843
• Log P: 1.1426675
• 摩尔折射率: 101.7675 cm^3
• 极化性: 40.031475 Å^3
• 极化表面积: 149.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds