(1'S,3'S,8'R,11'S,12'S,15'S,16'S,18'R)-18'-(4-methoxyphenyl)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-2-oxapentacyclo[9.7.0.01,3.03,8.012,16]octadecane]-8',15'-diol | 190959-03-6

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: (1'S,3'S,8'R,11'S,12'S,15'S,16'S,18'R)-18'-(4-methoxyphenyl)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-2-oxapentacyclo[9.7.0.01,3.03,8.012,16]octadecane]-8',15'-diol
• CAS: 190959-03-6
• 化学式: C₃₀H₄₂O₆
• 分子量: 498.66
• InChiKey: HYHLMHBQMBJMSR-ZVZNUDTHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  36
• 可旋转键数：
  2
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  80.7
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (1'S,3'S,8'R,11'S,12'S,15'S,16'S,18'R)-18'-(4-methoxyphenyl)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-2-oxapentacyclo[9.7.0.01,3.03,8.012,16]octadecane]-8',15'-diol 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 以93.3%的产率得到(5'R,10'R,11'R,13'S,14'S,17'S)-11'-(4-methoxyphenyl)-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',10',17'-triol
  参考文献：
  名称：

  Synthesis and spectroscopic peculiarities of 11β-aryl-estra-4,8(14),9-trienes and 11β-aryl-estra-5(10),6,8-trienes

  摘要：

  A synthetic strategy is disclosed for the introduction of an additional conjugate 8(14) double bond into 11 beta-arylsubstituted antiprogestins of the RU 486 type. Ring B aromatic analogues are obtained as by-products. Both structural variations markedly affect the rotational behaviour of the 11 beta-phenyl residue. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)00763-6
• 作为产物：
  描述：

  3,3-(2,2-dimethyl-trimethylene-1,3-dioxy)-11β-(4-methoxyphenyl)-estr-9-ene-5α,17β-diol 在 间氯过氧苯甲酸 作用下， 以 二氯甲烷 为溶剂， 生成 (1'S,3'S,8'R,11'S,12'S,15'S,16'S,18'R)-18'-(4-methoxyphenyl)-5,5,16'-trimethylspiro[1,3-dioxane-2,6'-2-oxapentacyclo[9.7.0.01,3.03,8.012,16]octadecane]-8',15'-diol
  参考文献：
  名称：

  Synthesis and spectroscopic peculiarities of 11β-aryl-estra-4,8(14),9-trienes and 11β-aryl-estra-5(10),6,8-trienes

  摘要：

  A synthetic strategy is disclosed for the introduction of an additional conjugate 8(14) double bond into 11 beta-arylsubstituted antiprogestins of the RU 486 type. Ring B aromatic analogues are obtained as by-products. Both structural variations markedly affect the rotational behaviour of the 11 beta-phenyl residue. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0040-4039(97)00763-6