Acetic acid (E)-(2R,5R,6R,13S)-5-((R)-1,5-dimethyl-hexyl)-17-formyl-6,10-dimethyl-tricyclo[13.2.2.02,6]nonadeca-1(18),9,15(19),16-tetraen-13-yl ester | 690658-02-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: Acetic acid (E)-(2R,5R,6R,13S)-5-((R)-1,5-dimethyl-hexyl)-17-formyl-6,10-dimethyl-tricyclo[13.2.2.02,6]nonadeca-1(18),9,15(19),16-tetraen-13-yl ester
• CAS: 690658-02-7
• 化学式: C₃₂H₄₈O₃
• 分子量: 480.731
• InChiKey: ZGNCHBYVQHKLQO-YYHCYOKQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.46
• 重原子数：
  35.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  43.37
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  Acetic acid (E)-(2R,5R,6R,13S)-5-((R)-1,5-dimethyl-hexyl)-17-formyl-6,10-dimethyl-tricyclo[13.2.2.02,6]nonadeca-1(18),9,15(19),16-tetraen-13-yl ester 在 sodium chlorite 、 sodium dihydrogenphosphate 、 2-甲基-2-丁烯 、 sodium methylate 、 pyridinium chlorochromate 作用下， 以 甲醇 、 二氯甲烷 、 水 、 甲苯 、 叔丁醇 为溶剂， 生成 (E)-(2R,5R,6R)-5-((R)-1,5-Dimethyl-hexyl)-6,10-dimethyl-13-oxo-tricyclo[13.2.2.02,6]nonadeca-1(18),9,15(19),16-tetraene-17-carboxylic acid methyl ester
  参考文献：
  名称：

  Design and synthesis of macrocyclic inhibitors of phosphatase Cdc25B

  摘要：

  Based on molecular modeling studies, macrocyclic inhibitors of phosphatase cdc25B were synthetically derived from steroids. A preliminary SAR for this new template was elaborated. A series of compounds shows inhibition of cdc25B in the low micromolar range and good selectivity versus other phosphatases. The compounds did not show a significant antiproliferative effect in MaTu or HaCaT cells. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.01.052
• 作为产物：
  描述：

  以 xylene 为溶剂， 生成 Acetic acid (E)-(2R,5R,6R,13S)-5-((R)-1,5-dimethyl-hexyl)-17-formyl-6,10-dimethyl-tricyclo[13.2.2.02,6]nonadeca-1(18),9,15(19),16-tetraen-13-yl ester
  参考文献：
  名称：

  Design and synthesis of macrocyclic inhibitors of phosphatase Cdc25B

  摘要：

  Based on molecular modeling studies, macrocyclic inhibitors of phosphatase cdc25B were synthetically derived from steroids. A preliminary SAR for this new template was elaborated. A series of compounds shows inhibition of cdc25B in the low micromolar range and good selectivity versus other phosphatases. The compounds did not show a significant antiproliferative effect in MaTu or HaCaT cells. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.01.052