(3R,3aR,7S,7aS)-3-((R)-1,5-Dimethyl-hexyl)-3a,7-dimethyl-7-vinyl-octahydro-inden-5-one | 720696-57-1

• 分子结构分类: 有机化合物 - 脂质和类脂质分子
• 英文名称: (3R,3aR,7S,7aS)-3-((R)-1,5-Dimethyl-hexyl)-3a,7-dimethyl-7-vinyl-octahydro-inden-5-one
• CAS: 720696-57-1
• 化学式: C₂₁H₃₆O
• 分子量: 304.516
• InChiKey: BQDCVQDCUCTZLJ-QNDFHXLGSA-N

物化性质

• 沸点：
  377.5±11.0 °C(predicted)
• 密度：
  0.933±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.04
• 重原子数：
  22.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  (3R,3aR,7S,7aS)-3-((R)-1,5-Dimethyl-hexyl)-3a,7-dimethyl-7-vinyl-octahydro-inden-5-one 在 草酰氯 、 硼烷 、 sodium cyanoborohydride 、 二甲基亚砜 、 三乙胺 、 zinc(II) chloride 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 为溶剂， 生成 [(1R,3aS,4S,7aR)-1-((R)-1,5-Dimethyl-hexyl)-4,7a-dimethyl-octahydro-inden-4-yl]-acetaldehyde
  参考文献：
  名称：

  Design and synthesis of dysidiolide analogs from vitamin D3: novel class of Cdc25A inhibitors

  摘要：

  Potent dysidiolide analogs were synthesized by structural hybridization of dysidiolide and vitamin D-3. These analogs exhibited strong inhibitory activity toward dual-specificity phosphatase Cdc25A (IC50 = 0.44-0.89 muM). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.100
• 作为产物：
  描述：

  (1R,3aR,4S,7aR)-1-((R)-1,5-Dimethyl-hexyl)-4,7a-dimethyl-2,3,3a,4,7,7a-hexahydro-1H-inden-4-ol 在 copper(l) iodide 、 四甲基乙二胺 、 sodium acetate 、 pyridinium chlorochromate 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 (3R,3aR,7S,7aS)-3-((R)-1,5-Dimethyl-hexyl)-3a,7-dimethyl-7-vinyl-octahydro-inden-5-one
  参考文献：
  名称：

  Design and synthesis of dysidiolide analogs from vitamin D3: novel class of Cdc25A inhibitors

  摘要：

  Potent dysidiolide analogs were synthesized by structural hybridization of dysidiolide and vitamin D-3. These analogs exhibited strong inhibitory activity toward dual-specificity phosphatase Cdc25A (IC50 = 0.44-0.89 muM). (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.100

文献信息

• Design and synthesis of novel Cdc25A-inhibitors having phosphate group as a hydrophilic residue
  作者：Rumiko Shimazawa、Mika Gochomori、Ryuichi Shirai

  DOI：10.1016/j.bmcl.2004.05.083

  日期：2004.8

  Compounds (6a-e) were synthesized by phosphorylation of hydrophobic perhydroindan derivatives derived from vitamin D-3, and were found to show strong inhibitory activity towards dual-specificity phosphatase Cdc25A (IC50 = 0.7-24.5 muM). (C) 2004 Elsevier Ltd. All rights reserved.