N-[(2S,3R,4E)-3-[(tert-butyldimethylsilyl)oxy]-1-hydroxyoctadec-4-en-2-yl]butanamide

• ChemBase编号: 163341
• 分子式: C28H57NO3Si
• 平均质量: 483.84258
• 单一同位素质量: 483.41077122
• SMILES: C(CCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCC)O[Si](C(C)(C)C)(C)C)C
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCC)CO)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C28H57NO3Si/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-23-26(32-33(6,7)28(3,4)5)25(24-30)29-27(31)22-9-2/h21,23,25-26,30H,8-20,22,24H2,1-7H3,(H,29,31)/b23-21+/t25-,26+/m0/s1
• InChIKey: HNPHXQSPYSMZTR-LSYHDGNHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,3R,4E)-3-[(tert-butyldimethylsilyl)oxy]-1-hydroxyoctadec-4-en-2-yl]butanamide
• IUPAC传统名: N-[(2S,3R,4E)-3-[(tert-butyldimethylsilyl)oxy]-1-hydroxyoctadec-4-en-2-yl]butanamide
• 别名: O-tert-Butyldimethylsilyl N-Butyl-D-sphingosine; O-tert-Butyldimethylsilyl Butyl Ceramide; O-tert-Butyldimethylsilyl N-Butanoyl-D-erythro-sphingosine; 2-O-tert-Butyldimethylsilyl C4 Ceramide

登记号

• PubChem SID: 162257476
• PubChem CID: 71314402

理论计算性质

• Acid pKa: 13.780364
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 7.6041994
• LogD (pH = 7.4): 7.6042
• Log P: 7.6042
• 摩尔折射率: 140.4118 cm^3
• 极化性: 57.521267 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 21
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: Colorless syrup

详细说明

Toronto Research Chemicals - B691275

C4 Ceramide (C262550) derivative.