N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide

• ChemBase编号: 164000
• 分子式: C38H75NO3
• 平均质量: 594.007
• 单一同位素质量: 593.57469527
• SMILES: C(C/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC)O)CCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO
• InChI: InChI=1S/C38H75NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h31,33,36-37,40-41H,3-30,32,34-35H2,1-2H3,(H,39,42)/b33-31+/t36-,37+/m0/s1
• InChIKey: XWBWIAOWSABHFI-NUKVNZTCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4E)-1,3-dihydroxyoctadec-4-en-2-yl]icosanamide
• IUPAC传统名: C20 cer
• 别名: N-Eicosanoylsphingosine; N-[(1S,2R,3E)-2-Hydroxy-1-(hydroxymethyl)-3-heptadecenyl]Eicosanamide; (E)-D-erythro- N-[2-Hydroxy-1-(hydroxymethyl)-3-heptadecenyl]Eicosanamide; [R-[R*,S*-(E)]]-N-[2-Hydroxy-1-(hydroxymethyl)-3-heptadecenyl]Eicosanamide; N-(Eicosanoyl)-D-erythro-1,3-dihydroxy-2-amino-4-trans-octadecene; N-(Eicosanoyl)sphingosine; N-Eicosanoyl-C18-sphingosine; C20 Ceramide

登记号

• CAS号: 7344-02-7
• PubChem SID: 162258135
• PubChem CID: 5283566

理论计算性质

• Acid pKa: 13.619749
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 12.643628
• LogD (pH = 7.4): 12.643629
• Log P: 12.64363
• 摩尔折射率: 184.1797 cm^3
• 极化性: 72.97441 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 34
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Solid
• 熔点: 89-90°C

安全信息

• 保存条件: -20°C Freezer