acetic acid (3R,5R,8R,9S,10S,12S,13S,14S,17R)-3-acetoxy-10,13-dimethyl-17-((S)-1-oxiranylethyl)-hexadecahydrocyclopenta[a]phenanthren-12-yl ester | 1059124-50-3

• 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 (3R,5R,8R,9S,10S,12S,13S,14S,17R)-3-acetoxy-10,13-dimethyl-17-((S)-1-oxiranylethyl)-hexadecahydrocyclopenta[a]phenanthren-12-yl ester
• CAS: 1059124-50-3
• 化学式: C₂₇H₄₂O₅
• 分子量: 446.627
• InChiKey: RGAPFUTXKVBVOH-HULNROGOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.15
• 重原子数：
  32.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  65.13
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  acetic acid (3R,5R,8R,9S,10S,12S,13S,14S,17R)-3-acetoxy-10,13-dimethyl-17-((S)-1-oxiranylethyl)-hexadecahydrocyclopenta[a]phenanthren-12-yl ester 在 过碘酸 作用下， 以 四氢呋喃 为溶剂， 反应 4.0h， 以68%的产率得到acetic acid (3R,5R,8R,9S,10S,12S,13S,14S,17R)-3-acetoxy-10,13-dimethyl-17-((S)-1-methyl-2-oxoethyl)-hexadecahydrocyclopenta[a]phenanthren-12-yl ester
  参考文献：
  名称：

  Amino steroids as antimalarial agents

  摘要：

  Using easily accessible deoxycholic acid as the starting material, amino compounds 8a-e and 9a-c were prepared and screened against P. falciparum in vitro. Amino steroid 8d was the most active of the series with a minimum inhibiting concentration (MIC) of 0.5 mu g/mL.

  DOI：

  10.1007/s00044-007-9068-x
• 作为产物：
  描述：

  acetic acid (3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-acetoxy-10,13-dimethyl-17-((R)-1-methylallyl)-hexadecahydrocyclopenta[a]phenanthren-12-yl ester 在 碳酸氢钠 、 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以64%的产率得到acetic acid (3R,5R,8R,9S,10S,12S,13S,14S,17R)-3-acetoxy-10,13-dimethyl-17-((S)-1-oxiranylethyl)-hexadecahydrocyclopenta[a]phenanthren-12-yl ester
  参考文献：
  名称：

  Amino steroids as antimalarial agents

  摘要：

  Using easily accessible deoxycholic acid as the starting material, amino compounds 8a-e and 9a-c were prepared and screened against P. falciparum in vitro. Amino steroid 8d was the most active of the series with a minimum inhibiting concentration (MIC) of 0.5 mu g/mL.

  DOI：

  10.1007/s00044-007-9068-x