(2S,3R,4E)-2-azido-3-hydroxyoctadec-4-en-1-yl 2,2-dimethylpropanoate

• ChemBase编号: 161078
• 分子式: C23H43N3O3
• 平均质量: 409.60582
• 单一同位素质量: 409.33044225
• SMILES: O(C[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)N=[N+]=[N-])C(=O)C(C)(C)C
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)C(C)(C)C)N=[N+]=[N-])O
• InChI: InChI=1S/C23H43N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(27)20(25-26-24)19-29-22(28)23(2,3)4/h17-18,20-21,27H,5-16,19H2,1-4H3/b18-17+/t20-,21+/m0/s1
• InChIKey: HBQMTKUQTNSGBI-BWMVHVDHSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4E)-2-azido-3-hydroxyoctadec-4-en-1-yl 2,2-dimethylpropanoate
• IUPAC传统名: (2S,3R,4E)-2-azido-3-hydroxyoctadec-4-en-1-yl 2,2-dimethylpropanoate
• 别名: [R-[R*,S*-(E)]]-2,2-Dimethyl-propanoic Acid 2-Azido-3-hydroxy-4-octadecenyl Ester; (2S,3R,4E)-2-Azido-1-pivaloyloxy-4-octadecene-3-ol; 2-Azido-1-pivaloyl D-erythro-Sphingosine

登记号

• CAS号: 114275-41-1
• PubChem SID: 162255213
• PubChem CID: 14101935

理论计算性质

• 里宾斯基五规则: false
• Acid pKa: 13.957678
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 7.6204224
• LogD (pH = 7.4): 7.6204224
• Log P: 7.734468
• 摩尔折射率: 119.3809 cm^3
• 极化性: 46.48783 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 19

分子性质

理化性质

• 溶解度: Acetone; Dichloromethane; Methanol
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - A925080

A derivative of Sphingosine, a selective inhibitor of protein kinase C activity and phorbol dibutyrate binding in vitro in human platelets; does not inhibit protein kinase A or myosin light chain kinase; inhibits calmodulin-dependent enzymes; natural isom