(2S,3R,4E)-3-[(tert-butyldimethylsilyl)oxy]-2-acetamidooctadec-4-en-1-yl benzoate

• ChemBase编号: 163498
• 分子式: C33H57NO4Si
• 平均质量: 559.89548
• 单一同位素质量: 559.40568584
• SMILES: C(CCCCCCCCCCC/C=C/[C@H]([C@H](COC(=O)c1ccccc1)NC(=O)C)O[Si](C(C)(C)C)(C)C)C
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)C)COC(=O)c1ccccc1)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C33H57NO4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-26-31(38-39(6,7)33(3,4)5)30(34-28(2)35)27-37-32(36)29-24-21-20-22-25-29/h20-26,30-31H,8-19,27H2,1-7H3,(H,34,35)/b26-23+/t30-,31+/m0/s1
• InChIKey: PDVWOLYQMMMSDZ-MQBRABDUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4E)-3-[(tert-butyldimethylsilyl)oxy]-2-acetamidooctadec-4-en-1-yl benzoate
• IUPAC传统名: (2S,3R,4E)-3-[(tert-butyldimethylsilyl)oxy]-2-acetamidooctadec-4-en-1-yl benzoate
• 别名: 2-O-tert-Butyldimethylsilyl-1-O-benzoyl-N-[(1S,2R,3E)-2-hydroxy-1-(hydroxymethyl)-3-heptadecen-1-yl]acetamide; 2-O-tert-Butyldimethylsilyl-1-O-benzoyl-N-acetyl-D-sphingosine; 2-O-tert-Butyldimethylsilyl-1-O-benzoyl Acetyl Ceramide; 2-O-tert-Butyldimethylsilyl-1-O-benzoyl N-Acetylsphingosine; 2-O-tert-Butyldimethylsilyl-1-O-benzoyl C2 Ceramide

登记号

• PubChem SID: 162257633
• PubChem CID: 71314457

理论计算性质

• Acid pKa: 13.506264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 9.3392
• LogD (pH = 7.4): 9.3392
• Log P: 9.3392
• 摩尔折射率: 161.0059 cm^3
• 极化性: 65.390656 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Viscous Oil

详细说明

Toronto Research Chemicals - B699115

C2 Ceramide (C262500) derivative.