(1R,2R,3s,4S,5S,6R)-3-((3-((R)-1-(((2-(tert-butyl)-3,3-dimethylbutanoyl)oxy)methyl)-1-(hydroxymethyl)-3-oxo-1,3-dihydroisobenzofuran-4-yl)prop-2-yn-1-yl)oxy)-6-(dodecyloxy)cyclohexane-1,2,4,5-tetrayl tetraacetate | 1314228-15-3

• 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: (1R,2R,3s,4S,5S,6R)-3-((3-((R)-1-(((2-(tert-butyl)-3,3-dimethylbutanoyl)oxy)methyl)-1-(hydroxymethyl)-3-oxo-1,3-dihydroisobenzofuran-4-yl)prop-2-yn-1-yl)oxy)-6-(dodecyloxy)cyclohexane-1,2,4,5-tetrayl tetraacetate
• CAS: 1314228-15-3
• 化学式: C₄₉H₇₂O₁₅
• 分子量: 901.102
• InChiKey: MORMTPCBNIXJAR-DLAUHDCRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.08
• 重原子数：
  64.0
• 可旋转键数：
  22.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  196.49
• 氢给体数：
  1.0
• 氢受体数：
  15.0

反应信息

• 作为产物：
  描述：

  (4aS,5aS,9aS)-2,3,7,8-Tetramethoxy-2,3,7,8-tetramethyldecahydro[1 ,4]dioxino[2,3-g][1,4]benzodioxine-5,10-diol 在 吡啶 、 4-二甲氨基吡啶 、 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 四丁基碘化铵 、 sodium hydride 、 氟化氢吡啶 、 三乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 (1R,2R,3s,4S,5S,6R)-3-((3-((R)-1-(((2-(tert-butyl)-3,3-dimethylbutanoyl)oxy)methyl)-1-(hydroxymethyl)-3-oxo-1,3-dihydroisobenzofuran-4-yl)prop-2-yn-1-yl)oxy)-6-(dodecyloxy)cyclohexane-1,2,4,5-tetrayl tetraacetate
  参考文献：
  名称：

  Design and synthesis of protein kinase Cα activators based on ‘out of pocket’ interactions

  摘要：

  Novel types of PKC alpha activators based on isobenzofuranone bearing a myo-inositol moiety were designed and synthesized. The derivatives with bulky substituents on the myo-inositol moiety significantly activated PKC alpha, but their binding sites were not the same as that of phorbol ester. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.04.108

文献信息

• Design and synthesis of protein kinase Cα activators based on ‘out of pocket’ interactions
  作者：Go Hirai、Megumi Ohkubo、Yuki Tamura、Mikiko Sodeoka

  DOI：10.1016/j.bmcl.2011.04.108

  日期：2011.6

  Novel types of PKC alpha activators based on isobenzofuranone bearing a myo-inositol moiety were designed and synthesized. The derivatives with bulky substituents on the myo-inositol moiety significantly activated PKC alpha, but their binding sites were not the same as that of phorbol ester. (C) 2011 Elsevier Ltd. All rights reserved.