methyl (1R,3R,4aS,4bR,6aS,10aS,10bR,12aS)-3-(2-(3-iodophenyl)acetoxy)-4b,7,7,10a,12a-pentamethyl-2-methyleneoctadecahydrochrysene-1-carboxylate | 947243-86-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 类固醇和类固醇衍生物
• 英文名称: methyl (1R,3R,4aS,4bR,6aS,10aS,10bR,12aS)-3-(2-(3-iodophenyl)acetoxy)-4b,7,7,10a,12a-pentamethyl-2-methyleneoctadecahydrochrysene-1-carboxylate
• CAS: 947243-86-9
• 化学式: C₃₄H₄₇IO₄
• 分子量: 646.649
• InChiKey: FJIVFAZVILQTSE-FFFOSLFWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.16
• 重原子数：
  39.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  methyl (1R,3R,4aS,4bR,6aS,10aS,10bR,12aS)-3-(2-(3-iodophenyl)acetoxy)-4b,7,7,10a,12a-pentamethyl-2-methyleneoctadecahydrochrysene-1-carboxylate 在 磺酰氯 、 过氧化苯甲酰 作用下， 以 四氯化碳 为溶剂， 反应 5.0h， 生成
  参考文献：
  名称：

  Ring B functionalization of scalarane sesterterpenes by radical relay halogenation

  摘要：

  The functionalization of the B- ring of the scalarane framework has been achieved for the first time by a radical relay halogenation (RRH) synthetic method. The known scalaranic methyl ester, which was prepared by a procedure with an overall yield higher than those reported in the literature, has been used as the starting substrate. Some theoretical considerations explaining the course of RRH reaction are also presented. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.05.048
• 作为产物：
  描述：

  3-碘苯乙酸 在 吡啶 、 氯化亚砜 作用下， 以 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 4.5h， 生成 methyl (1R,3R,4aS,4bR,6aS,10aS,10bR,12aS)-3-(2-(3-iodophenyl)acetoxy)-4b,7,7,10a,12a-pentamethyl-2-methyleneoctadecahydrochrysene-1-carboxylate
  参考文献：
  名称：

  Ring B functionalization of scalarane sesterterpenes by radical relay halogenation

  摘要：

  The functionalization of the B- ring of the scalarane framework has been achieved for the first time by a radical relay halogenation (RRH) synthetic method. The known scalaranic methyl ester, which was prepared by a procedure with an overall yield higher than those reported in the literature, has been used as the starting substrate. Some theoretical considerations explaining the course of RRH reaction are also presented. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.05.048