(2S,3R,4S,5R,6R)-2-{[(2S,3R,4E)-2-azido-3-[(tert-butyldimethylsilyl)oxy]octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 161069
• 分子式: C30H59N3O7Si
• 平均质量: 601.89086
• 单一同位素质量: 601.41222778
• SMILES: O(C[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O[Si](C(C)(C)C)(C)C)N=[N+]=[N-])[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)CO)O)O)O
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@@H](N=[N+]=[N-])CO[C@H]1O[C@@H](CO)[C@@H]([C@@H]([C@@H]1O)O)O)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C30H59N3O7Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(40-41(5,6)30(2,3)4)23(32-33-31)22-38-29-28(37)27(36)26(35)25(21-34)39-29/h19-20,23-29,34-37H,7-18,21-22H2,1-6H3/b20-19+/t23-,24+,25+,26-,27-,28+,29-/m0/s1
• InChIKey: KQJXHZRKNUECLZ-ADRJBETJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5R,6R)-2-{[(2S,3R,4E)-2-azido-3-[(tert-butyldimethylsilyl)oxy]octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: (2S,3R,4S,5R,6R)-2-{[(2S,3R,4E)-2-azido-3-[(tert-butyldimethylsilyl)oxy]octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• 别名: (2S,3R,4E)-2-Azido-tert-butyldimethylsilyl-3-hydroxy-4-octadecenyl α-D-Galactopyranoside

登记号

• PubChem SID: 162255204
• PubChem CID: 71313598

理论计算性质

• Acid pKa: 12.210928
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): 5.4058
• LogD (pH = 7.4): 5.405793
• Log P: 5.4659
• 摩尔折射率: 158.7884 cm^3
• 极化性: 64.797966 Å^3
• 极化表面积: 138.04 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: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Yellow Foam

详细说明

Toronto Research Chemicals - A919935

Intermediate in the preparation of α-Galactosyl-C18-ceramide.