methyl (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-(pivaloyloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate | 1024498-31-4

• 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: methyl (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-(pivaloyloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
• CAS: 1024498-31-4
• 化学式: C₃₀H₅₀O₅
• 分子量: 490.724
• InChiKey: GPXVMQZDWCGUIF-YGJCNJMOSA-N

物化性质

• 沸点：
  546.7±35.0 °C(Predicted)
• 密度：
  1.08±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.16
• 重原子数：
  35.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  72.83
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  methyl (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-(pivaloyloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate 在 jones' reagent 、 一水合肼 作用下， 以 溶剂黄146 、 丙酮 为溶剂， 反应 30.17h， 生成
  参考文献：
  名称：

  Preparation and characterization of some keto-bile acid azines

  摘要：

  New acyclic dimers of ketocholanic acids with hydrazine were obtained. Crystal structure was determined for the 3,7-dihydroxy-12-ketocholanic acid azine. Some distinctive H-1 NMR signals are assigned for the entire set of azines. (c) 2007 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2007.06.005
• 作为产物：
  描述：

  脱氧胆酸甲酯 、 三甲基乙酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 24.0h， 以73%的产率得到methyl (R)-4-((3R,5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-3-(pivaloyloxy)hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
  参考文献：
  名称：

  Preparation and characterization of some keto-bile acid azines

  摘要：

  New acyclic dimers of ketocholanic acids with hydrazine were obtained. Crystal structure was determined for the 3,7-dihydroxy-12-ketocholanic acid azine. Some distinctive H-1 NMR signals are assigned for the entire set of azines. (c) 2007 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2007.06.005