Pent-4-ynoic acid (8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl ester | 220630-05-7

• 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: Pent-4-ynoic acid (8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl ester
• CAS: 220630-05-7
• 化学式: C₂₆H₃₆O₃
• 分子量: 396.57
• InChiKey: MEQANVIQBDOYCX-IXKNJLPQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  29.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  35.53
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  Pent-4-ynoic acid (8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl ester 在 bis-triphenylphosphine-palladium(II) chloride 四氢吡咯 、 copper(l) iodide 、 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 反应 0.5h， 生成
  参考文献：
  名称：

  Supramolecular Aggregates of Dendritic Cyclophanes (Dendrophanes) Threaded on Molecular Rods with Steroid Termini

  摘要：

  Multinanometer-sized assemblies with molecular weights exceeding 14 000 are obtained by the threading of two dendritic cyclophanes (dendrophanes) onto molecular rods in which two testosterone termini are attached by rigid spacers to a central phenyl ring bearing two quaternary ammonium side chains. The formation of these structurally defined aggregates, in which the dendrophanes preferentially encapsulate the steroid termini (see picture), is driven by a combination of apolar interactions, hydrophobic desolvation, and ion pairing, and depends strongly on the length of the spacer.

  DOI：

  10.1002/(sici)1521-3773(19981204)37:22<3154::aid-anie3154>3.0.co;2-w
• 作为产物：
  描述：

  原甲酸三乙酯 、 Pent-4-ynoic acid (8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl ester 在 对甲苯磺酸 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以100%的产率得到Pent-4-ynoic acid (8R,9S,10R,13S,14S,17S)-3-ethoxy-10,13-dimethyl-2,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl ester
  参考文献：
  名称：

  Supramolecular Aggregates of Dendritic Cyclophanes (Dendrophanes) Threaded on Molecular Rods with Steroid Termini

  摘要：

  Multinanometer-sized assemblies with molecular weights exceeding 14 000 are obtained by the threading of two dendritic cyclophanes (dendrophanes) onto molecular rods in which two testosterone termini are attached by rigid spacers to a central phenyl ring bearing two quaternary ammonium side chains. The formation of these structurally defined aggregates, in which the dendrophanes preferentially encapsulate the steroid termini (see picture), is driven by a combination of apolar interactions, hydrophobic desolvation, and ion pairing, and depends strongly on the length of the spacer.

  DOI：

  10.1002/(sici)1521-3773(19981204)37:22<3154::aid-anie3154>3.0.co;2-w