17-Hydroxy-17-(2-hydroxy-acetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one

• 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: 17-Hydroxy-17-(2-hydroxy-acetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one
• 英文别名: 17Alpha,21-dihydroxypregna-1,4-diene-3,20-dione；17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
• 化学式: C₂₁H₂₈O₄
• 分子量: 344.451
• InChiKey: BVAYTJBBDODANA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  74.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  bis(ethylene)rhodium(I) chloride dimer 、 17-Hydroxy-17-(2-hydroxy-acetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-cyclopenta[a]phenanthren-3-one 以 氘代甲醇 为溶剂， 生成
  参考文献：
  名称：

  η4-endo-(17α,21-dihydroxypregna-1,4-diene-3,11,20-trione)-(η5-cyclopentadienyl)rhodium(I)

  摘要：

  eta(4)-endo-(17 alpha,21-dihydroxypregna-1,4-diene-3,11,20-trione)(eta(5)-cyclopentadienyl)rhodium(I) was synthesized by successive treatment of 17-alpha,21-dihydroxypregna-1,4-diene-3,11,20-trione with [(C2H4)(2)RhCl](2) and CpTl in a yield of 54%. H-1 NMR studies demonstrated that coordination of the organometallic moiety occurs from the side opposite to the 19-CH3 group. Upon coordination, ring A of the prednisone ligand is fixed to adopt a boat conformation, and the basicity of the 3-CO group increases substantially.

  DOI：

  10.1007/bf02494519

文献信息

• η4-endo-(17α,21-dihydroxypregna-1,4-diene-3,11,20-trione)-(η5-cyclopentadienyl)rhodium(I)
  作者：V. A. Nikanorov、S. V. Sergeev、S. G. Novikov、P. V. Petrovskii

  DOI：10.1007/bf02494519

  日期：1998.10

  eta(4)-endo-(17 alpha,21-dihydroxypregna-1,4-diene-3,11,20-trione)(eta(5)-cyclopentadienyl)rhodium(I) was synthesized by successive treatment of 17-alpha,21-dihydroxypregna-1,4-diene-3,11,20-trione with [(C2H4)(2)RhCl](2) and CpTl in a yield of 54%. H-1 NMR studies demonstrated that coordination of the organometallic moiety occurs from the side opposite to the 19-CH3 group. Upon coordination, ring A of the prednisone ligand is fixed to adopt a boat conformation, and the basicity of the 3-CO group increases substantially.

表征谱图