(5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid | 145491-67-4

• 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: (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
• CAS: 145491-67-4
• 化学式: C₂₉H₄₆O₆
• 分子量: 490.681
• InChiKey: TYIQZCMVYQKCGQ-XEYIWHDDSA-N

物化性质

• 沸点：
  574.1±35.0 °C(predicted)
• 密度：
  1.13±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.01
• 重原子数：
  35.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  89.9
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid 在 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 生成
  参考文献：
  名称：

  Steroid — DNA conjugates: Improved triplex formation with 5-amido-(7-deoxycholic acid)-dU incorporated oligonucleotides

  摘要：

  The synthesis of oligodeoxyribonucleotides incorporating 7-deoxycholic acid conjugated at C5 of dU is described. When used as third strand, these form oligonucleotide triplexes with higher stability compared to unmodified controls at physiological pH.

  DOI：

  10.1016/s0960-894x(99)00274-7
• 作为产物：
  描述：

  乙酸酐 、 7-deoxycholic acid 在 吡啶 作用下， 生成 (5R)-5-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hexanoic acid
  参考文献：
  名称：

  Steroid — DNA conjugates: Improved triplex formation with 5-amido-(7-deoxycholic acid)-dU incorporated oligonucleotides

  摘要：

  The synthesis of oligodeoxyribonucleotides incorporating 7-deoxycholic acid conjugated at C5 of dU is described. When used as third strand, these form oligonucleotide triplexes with higher stability compared to unmodified controls at physiological pH.

  DOI：

  10.1016/s0960-894x(99)00274-7