1-O-but-3-enyl 4-O-[2-[[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(Z,2R)-pent-3-en-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]ethyl] benzene-1,4-dicarboxylate | 1166863-42-8

• 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: 1-O-but-3-enyl 4-O-[2-[[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(Z,2R)-pent-3-en-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]ethyl] benzene-1,4-dicarboxylate
• CAS: 1166863-42-8
• 化学式: C₃₈H₅₂O₅
• 分子量: 588.828
• InChiKey: SETNOVOZZVBASL-QUOIDUTFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.9
• 重原子数：
  43
• 可旋转键数：
  13
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  61.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-O-but-3-enyl 4-O-[2-[[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(Z,2R)-pent-3-en-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]ethyl] benzene-1,4-dicarboxylate 在 Hoveyda-Grubbs catalyst second generation 作用下， 以 甲苯 为溶剂， 反应 48.0h， 以48%的产率得到
  参考文献：
  名称：

  Metathesis reactions of Δ22-steroids

  摘要：

  Metathesis reactions of Delta(22)-steroids are studied. The cross metathesis reactions of model Delta(22)-steroids with excess of simple alkenes are sluggish or do not occur at all. In contrast, derivatives of both trans- and cis-Delta(22)-cholesterol undergo ring closing metathesis reactions but the former reacts faster. However, the side chain double bond in stigmasterol and ergosterol is too crowded for metathesis reactions promoted by currently available catalysts. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.03.191
• 作为产物：
  描述：

  4-(丁-3-烯-1-基氧羰基)苯甲酸 、 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 以99%的产率得到1-O-but-3-enyl 4-O-[2-[[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(Z,2R)-pent-3-en-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]oxy]ethyl] benzene-1,4-dicarboxylate
  参考文献：
  名称：

  Metathesis reactions of Δ22-steroids

  摘要：

  Metathesis reactions of Delta(22)-steroids are studied. The cross metathesis reactions of model Delta(22)-steroids with excess of simple alkenes are sluggish or do not occur at all. In contrast, derivatives of both trans- and cis-Delta(22)-cholesterol undergo ring closing metathesis reactions but the former reacts faster. However, the side chain double bond in stigmasterol and ergosterol is too crowded for metathesis reactions promoted by currently available catalysts. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.03.191