3β-chloro-5α-cholestane-5,6β-diol 6-trifluoroacetate | 256221-70-2

• 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: 3β-chloro-5α-cholestane-5,6β-diol 6-trifluoroacetate
• 英文别名: 3β-chloro-5α-cholestan-5,6β-diol 6-trifluoroacetate；[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3-chloro-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] 2,2,2-trifluoroacetate
• CAS: 256221-70-2
• 化学式: C₂₉H₄₆ClF₃O₃
• 分子量: 535.131
• InChiKey: WMZIBAABBMEACT-FWDAHSSNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.91
• 重原子数：
  36.0
• 可旋转键数：
  6.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.97
• 拓扑面积：
  46.53
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  3β-chloro-5α-cholestane-5,6β-diol 6-trifluoroacetate 在 sodium hydroxide 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 1.0h， 以0.256 g的产率得到3β-chloro-5,6β-dihydroxy-5α-cholestane
  参考文献：
  名称：

  Reaction of 3β-chloro-5α,6α-epoxysteroids with trifluoroacetic acid

  摘要：

  It has been established that on the interaction of the 5 alpha, 6 alpha-eponysteroids (1a-c) with trifluoroacetic acid in chloroform the 6-trifluoroacetates of the 5 alpha,6 beta-diols (2a-c) are formed in high yield. The alkaline hydrolysis of the trifluoroacetates (2a-c) leads to the corresponding diols (3a-c).

  DOI：

  10.1007/bf02234929
• 作为产物：
  描述：

  3β-chloro-5,6α-epoxy-5α-cholestane 、 三氟乙酸 以 氯仿 为溶剂， 反应 19.0h， 以0.43 g的产率得到3β-chloro-5α-cholestane-5,6β-diol 6-trifluoroacetate
  参考文献：
  名称：

  Reaction of 3β-chloro-5α,6α-epoxysteroids with trifluoroacetic acid

  摘要：

  It has been established that on the interaction of the 5 alpha, 6 alpha-eponysteroids (1a-c) with trifluoroacetic acid in chloroform the 6-trifluoroacetates of the 5 alpha,6 beta-diols (2a-c) are formed in high yield. The alkaline hydrolysis of the trifluoroacetates (2a-c) leads to the corresponding diols (3a-c).

  DOI：

  10.1007/bf02234929

文献信息

• Interaction of 3-β-chloro-Δ5-steroids with trifluoroperacetic acid
  作者：N. V. Kovganko、D. V. Drozdov、S. K. Ananich

  DOI：10.1007/bf02238215

  日期：1999.1

  It has been established that the reaction of 3 beta-chloro-Delta(5)-steroids with trifluoroperacetic acid forms not only the 5 alpha,6-peroxides (3a,d), but also the 5 alpha,6 beta-diols (5a,b,d) and their 6-trifluoroacetates.