Dodecanoic acid (R)-1-{2-[(S)-3-({2-[2-carboxy-3-(4-hydroxy-phenyl)-propionylamino]-ethoxy}-hydroxy-phosphoryloxy)-2-tetradecanoylamino-propionylamino]-ethyl}-octyl ester | 872209-96-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Dodecanoic acid (R)-1-{2-[(S)-3-({2-[2-carboxy-3-(4-hydroxy-phenyl)-propionylamino]-ethoxy}-hydroxy-phosphoryloxy)-2-tetradecanoylamino-propionylamino]-ethyl}-octyl ester
• 英文别名: 3-[2-[[(2S)-3-[[(3R)-3-dodecanoyloxydecyl]amino]-3-oxo-2-(tetradecanoylamino)propoxy]-hydroxyphosphoryl]oxyethylamino]-2-[(4-hydroxyphenyl)methyl]-3-oxopropanoic acid
• CAS: 872209-96-6
• 化学式: C₅₁H₉₀N₃O₁₂P
• 分子量: 968.262
• InChiKey: CWPHJLDLXSWGOL-JVKQUACPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.5
• 重原子数：
  67
• 可旋转键数：
  46
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  227
• 氢给体数：
  6
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  在 四(三苯基膦)钯 三苯基膦 、 三苯基硅烷 作用下， 以 四氢呋喃 为溶剂， 以50%的产率得到Dodecanoic acid (R)-1-{2-[(S)-3-({2-[2-carboxy-3-(4-hydroxy-phenyl)-propionylamino]-ethoxy}-hydroxy-phosphoryloxy)-2-tetradecanoylamino-propionylamino]-ethyl}-octyl ester
  参考文献：
  名称：

  Toll-like receptor 2 antagonists. Part 1: Preliminary SAR investigation of novel synthetic phospholipids

  摘要：

  Novel synthetic phospholipid compound I was discovered to be an antagonist of human toll-like receptor 2 (TLR2) signaling. In a preliminary SAR campaign we synthesized several analogues of 1 and found that considerable structural changes could be made without loss of TLR2 antagonistic activity. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.08.080

文献信息

• Toll-like receptor 2 antagonists. Part 1: Preliminary SAR investigation of novel synthetic phospholipids
  作者：Mark R. Spyvee、Huiming Zhang、Lynn D. Hawkins、Jesse C. Chow

  DOI：10.1016/j.bmcl.2005.08.080

  日期：2005.12

  Novel synthetic phospholipid compound I was discovered to be an antagonist of human toll-like receptor 2 (TLR2) signaling. In a preliminary SAR campaign we synthesized several analogues of 1 and found that considerable structural changes could be made without loss of TLR2 antagonistic activity. (c) 2005 Elsevier Ltd. All rights reserved.