[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

• ChemBase编号: 4221
• 分子式: C48H91NO11S
• 平均质量: 890.30124
• 单一同位素质量: 889.63128374
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)O)[C@H]1O)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O)O
• InChI: InChI=1S/C48H91NO11S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-44(52)49-41(42(51)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)40-58-48-46(54)47(60-61(55,56)57)45(53)43(39-50)59-48/h17-18,35,37,41-43,45-48,50-51,53-54H,3-16,19-34,36,38-40H2,1-2H3,(H,49,52)(H,55,56,57)/b18-17-,37-35+/t41-,42+,43+,45-,46+,47-,48+/m0/s1
• InChIKey: ZZQWQNAZXFNSEP-JCOQVFCVSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-[(15Z)-tetracos-15-enamido]octadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid
• IUPAC传统名: @cis-tetracosenoyl sulfatide
• 别名: (2S,3R,4E)-n-nervonic-1-[beta-d-(3-sulfate)-galactopyranosyl]-2-amino-octadecene-3-ol; Cis-tetracosenoyl sulfatide

登记号

• PubChem SID: 46508529; 160967653
• PubChem CID: 5459361

理论计算性质

JChem

• Acid pKa: -1.8538312
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 9.967737
• LogD (pH = 7.4): 9.967728
• Log P: 10.291583
• 摩尔折射率: 246.1054 cm^3
• 极化性: 98.31629 Å^3
• 极化表面积: 192.08 Å^2
• 可自由旋转的化学键: 42
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.95
• LOG S: -6.52
• 溶解度: 2.72e-04 g/l

详细说明

DrugBank - DB04661

Drug information: experimental