4-((1S,4aR,7S,8aS,10aR)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-phenanthren-1-yl)-butyric acid methyl ester | 233749-99-0

• 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: 4-((1S,4aR,7S,8aS,10aR)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-phenanthren-1-yl)-butyric acid methyl ester
• CAS: 233749-99-0
• 化学式: C₂₄H₃₈O₂
• 分子量: 358.565
• InChiKey: MJBRGEXJZMWDSU-FNTNPWFNSA-N

物化性质

• 沸点：
  426.077±24.00 °C(Press: 760.00 Torr)(predicted)
• 密度：
  0.996±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.46
• 重原子数：
  26.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.79
• 拓扑面积：
  26.3
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  4-((1S,4aR,7S,8aS,10aR)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-phenanthren-1-yl)-butyric acid methyl ester 在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 生成 4-((1S,4aR,7S,8aS,10aR)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-phenanthren-1-yl)-butyric acid
  参考文献：
  名称：

  Pimarane cyclooxygenase 2 (COX-2) inhibitor and its structure–activity relationship

  摘要：

  The structure-activity relationship and molecular modelings of a novel pimarane COX-2 inhibitor are reported. Particularly, a series of linker extended analogues designed on the basis of these studies exhibited significantly enhanced COX-2 inhibitory activities and selectivities. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00004-x
• 作为产物：
  描述：

  (1R,4aR,7S)-1,4a,7-trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-1-phenanthrenecarbaldehyde 在 sodium hydride 、 对甲苯磺酸 、 magnesium 作用下， 以 四氢呋喃 、 丙酮 为溶剂， 生成 4-((1S,4aR,7S,8aS,10aR)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-phenanthren-1-yl)-butyric acid methyl ester
  参考文献：
  名称：

  Pimarane cyclooxygenase 2 (COX-2) inhibitor and its structure–activity relationship

  摘要：

  The structure-activity relationship and molecular modelings of a novel pimarane COX-2 inhibitor are reported. Particularly, a series of linker extended analogues designed on the basis of these studies exhibited significantly enhanced COX-2 inhibitory activities and selectivities. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00004-x