Acetic acid (1S,3bR,5aS,10aS,12aS)-10a,12a-dimethyl-9-oxo-2,3,3a,3b,4,5,5a,6,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-7-oxa-dicyclopenta[a,h]phenanthren-1-yl ester | 144104-33-6

• 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: Acetic acid (1S,3bR,5aS,10aS,12aS)-10a,12a-dimethyl-9-oxo-2,3,3a,3b,4,5,5a,6,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-7-oxa-dicyclopenta[a,h]phenanthren-1-yl ester
• CAS: 144104-33-6
• 化学式: C₂₃H₃₂O₄
• 分子量: 372.505
• InChiKey: TUBPGKDBEFERIW-KMJUEODUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.42
• 重原子数：
  27.0
• 可旋转键数：
  1.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.83
• 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：

  二乙胺基三氟化硫 、 Acetic acid (1S,3bR,5aS,10aS,12aS)-10a,12a-dimethyl-9-oxo-2,3,3a,3b,4,5,5a,6,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-7-oxa-dicyclopenta[a,h]phenanthren-1-yl ester 以 二氯甲烷 为溶剂， 反应 16.0h， 生成 Acetic acid (1S,3bR,5aS,8S,10aS,12aS)-8-(N,N-diethyl-aminosulfanyl)-8-fluoro-10a,12a-dimethyl-9-oxo-2,3,3a,3b,4,5,5a,6,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-7-oxa-dicyclopenta[a,h]phenanthren-1-yl ester 、 Acetic acid (1S,3bR,5aS,8R,10aS,12aS)-8-(N,N-diethyl-aminosulfanyl)-8-fluoro-10a,12a-dimethyl-9-oxo-2,3,3a,3b,4,5,5a,6,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-7-oxa-dicyclopenta[a,h]phenanthren-1-yl ester
  参考文献：
  名称：

  An Unprecedented Reaction of Diethylaminosulfur Trifluoride with Furanones

  摘要：

  Reaction of diethylaminosulfur trifluoride (DAST) with furanones did not provide the expected gem-difluoro compounds instead the methylene hydrogens of furanones were replaced by a fluorine and sulfinyl group.

  DOI：

  10.3987/com-92-6060
• 作为产物：
  描述：

  乙酸酐 、 (1S,3bR,5aS,10aS,12aS)-1-Hydroxy-10a,12a-dimethyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-7-oxa-dicyclopenta[a,h]phenanthren-9-one 在 吡啶 作用下， 以90%的产率得到Acetic acid (1S,3bR,5aS,10aS,12aS)-10a,12a-dimethyl-9-oxo-2,3,3a,3b,4,5,5a,6,8,9,10,10a,10b,11,12,12a-hexadecahydro-1H-7-oxa-dicyclopenta[a,h]phenanthren-1-yl ester
  参考文献：
  名称：

  An Unprecedented Reaction of Diethylaminosulfur Trifluoride with Furanones

  摘要：

  Reaction of diethylaminosulfur trifluoride (DAST) with furanones did not provide the expected gem-difluoro compounds instead the methylene hydrogens of furanones were replaced by a fluorine and sulfinyl group.

  DOI：

  10.3987/com-92-6060