(2S,3R,4S,5S)-3-hydroxy-5-[(hydroxycarbamoyl)methyl]-2-(hydroxymethyl)oxan-4-yl tetradecanoate

• ChemBase编号: 1758
• 分子式: C22H41NO7
• 平均质量: 431.56344
• 单一同位素质量: 431.28830266
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H]1[C@H](CO[C@@H](CO)[C@@H]1O)CC(=O)NO
• Canonical SMILES: CCCCCCCCCCCCCC(=O)O[C@H]1[C@H](CO[C@H]([C@@H]1O)CO)CC(=O)NO
• InChI: InChI=1S/C22H41NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(26)30-22-17(14-19(25)23-28)16-29-18(15-24)21(22)27/h17-18,21-22,24,27-28H,2-16H2,1H3,(H,23,25)/t17-,18-,21-,22-/m0/s1
• InChIKey: INAPDIIIYSWKOC-GPHNJDIKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5S)-3-hydroxy-5-[(hydroxycarbamoyl)methyl]-2-(hydroxymethyl)oxan-4-yl tetradecanoate
• IUPAC传统名: (2S,3R,4S,5S)-3-hydroxy-5-[(hydroxycarbamoyl)methyl]-2-(hydroxymethyl)oxan-4-yl tetradecanoate
• 别名: Tu-514

登记号

• PubChem SID: 46506311; 160965214
• PubChem CID: 46936279

理论计算性质

JChem

• Acid pKa: 8.90265
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.947251
• LogD (pH = 7.4): 2.934046
• Log P: 2.947422
• 摩尔折射率: 112.4554 cm^3
• 极化性: 45.114143 Å^3
• 极化表面积: 125.32 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.77
• LOG S: -4.09
• 溶解度: 3.49e-02 g/l

详细说明

DrugBank - DB01991

Drug information: experimental