16-tert-butoxymethylene-3-methoxyestra-1,3,5(10)-trien-1-7-one | 897664-59-4

• 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: 16-tert-butoxymethylene-3-methoxyestra-1,3,5(10)-trien-1-7-one
• 英文别名: (8R,9S,13S,14S,16Z)-3-methoxy-13-methyl-16-[(2-methylpropan-2-yl)oxymethylidene]-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
• CAS: 897664-59-4
• 化学式: C₂₄H₃₂O₃
• 分子量: 368.516
• InChiKey: UQHYURVMWYOAIV-VZXHOIKHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  27
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  16-tert-butoxymethylene-3-methoxyestra-1,3,5(10)-trien-1-7-one 在 正丁基锂 作用下， 以 乙醚 、 二氯甲烷 、 正戊烷 为溶剂， 反应 38.5h， 生成 16-(2',2'-dibromoethenyl)-3-methoxy-17-(thien-2''-yl)-estra-1,3,5⁽¹⁰⁾,16-tetraene
  参考文献：
  名称：

  Benzothieno and benzofurano annelated estranes

  摘要：

  The preparation of estrone derived benzothieno- and benzofurano fused steroids is described. Keystep is an intramolecular thienyl(/furyl)ene-yne cyclization of 16-ethynyl-17-heterarylestra-1,3,5(10),16-tetraenes. The cyclization was carried out under Pt as well as under Ru catalysis. (c) 2005 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2005.06.001
• 作为产物：
  描述：

  16-hydroxymethylene-3-methoxyestra-1,3,5(10)-trien-17-one 、 叔丁醇 在 对甲苯磺酸 作用下， 以 苯 为溶剂， 以67%的产率得到16-tert-butoxymethylene-3-methoxyestra-1,3,5(10)-trien-1-7-one
  参考文献：
  名称：

  Benzothieno and benzofurano annelated estranes

  摘要：

  The preparation of estrone derived benzothieno- and benzofurano fused steroids is described. Keystep is an intramolecular thienyl(/furyl)ene-yne cyclization of 16-ethynyl-17-heterarylestra-1,3,5(10),16-tetraenes. The cyclization was carried out under Pt as well as under Ru catalysis. (c) 2005 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.steroids.2005.06.001

文献信息

• Benzothieno and benzofurano annelated estranes
  作者：Masataka Watanabe、Shuntaro Mataka、Thies Thiemann

  DOI：10.1016/j.steroids.2005.06.001

  日期：2005.12

  The preparation of estrone derived benzothieno- and benzofurano fused steroids is described. Keystep is an intramolecular thienyl(/furyl)ene-yne cyclization of 16-ethynyl-17-heterarylestra-1,3,5(10),16-tetraenes. The cyclization was carried out under Pt as well as under Ru catalysis. (c) 2005 Elsevier Inc. All rights reserved.