(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetoxy-17-((R)-5-methoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-7,12-diyl bis(2-((morpholine-4-carbonothioyl)thio)acetate) | 959856-93-0

• 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: (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetoxy-17-((R)-5-methoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-7,12-diyl bis(2-((morpholine-4-carbonothioyl)thio)acetate)
• CAS: 959856-93-0
• 化学式: C₄₁H₆₂N₂O₁₀S₄
• 分子量: 871.215
• InChiKey: PFBMFQZONOCCQZ-NZIGFSMCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.91
• 重原子数：
  57.0
• 可旋转键数：
  11.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  130.14
• 氢给体数：
  0.0
• 氢受体数：
  14.0

反应信息

• 作为反应物：
  描述：

  (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetoxy-17-((R)-5-methoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-7,12-diyl bis(2-((morpholine-4-carbonothioyl)thio)acetate) 在 potassium carbonate 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 34.0h， 生成
  参考文献：
  名称：

  Cholic acid-based fluorescent sensor for mercuric and methyl mercuric ion in aqueous solutions

  摘要：

  Cholic acid-based fluorescent PET sensor probe 1, bearing a pair of dithiocarbamate pendants as the receptive site and anthracene moiety as the signal displaying unit, was designed and synthesized. The sensor probe not only shows high selectivity and sensitivity to Hg2+ in aqueous acetonitrile solution, but also responds moderately to MeHg+. A distinctive OFF-ON type signaling of up to 10-fold enhancement was observed for this new sensor probe toward Hg2+. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.06.026
• 作为产物：
  描述：

  methyl cholate 3-acetate 在 二甲基亚砜 作用下， 以 二氯甲烷 为溶剂， 反应 53.0h， 生成 (3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-acetoxy-17-((R)-5-methoxy-5-oxopentan-2-yl)-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-7,12-diyl bis(2-((morpholine-4-carbonothioyl)thio)acetate)
  参考文献：
  名称：

  Cholic acid-based fluorescent sensor for mercuric and methyl mercuric ion in aqueous solutions

  摘要：

  Cholic acid-based fluorescent PET sensor probe 1, bearing a pair of dithiocarbamate pendants as the receptive site and anthracene moiety as the signal displaying unit, was designed and synthesized. The sensor probe not only shows high selectivity and sensitivity to Hg2+ in aqueous acetonitrile solution, but also responds moderately to MeHg+. A distinctive OFF-ON type signaling of up to 10-fold enhancement was observed for this new sensor probe toward Hg2+. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2007.06.026