19-(2-chloro-5-methoxyphenyl)-3,3-(2,2-dimethyltrimethylenedioxy)-9(11)-androstene-5α,17β-diol | 119055-88-8

• 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: 19-(2-chloro-5-methoxyphenyl)-3,3-(2,2-dimethyltrimethylenedioxy)-9(11)-androstene-5α,17β-diol
• 英文别名: (5'R,8'S,10'S,13'S,14'S,17'S)-10'-[(2-chloro-5-methoxyphenyl)methyl]-5,5,13'-trimethylspiro[1,3-dioxane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-5',17'-diol
• CAS: 119055-88-8
• 化学式: C₃₁H₄₃ClO₅
• 分子量: 531.132
• InChiKey: ZKGSVNAZWIDFEE-UTBCSBHFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  37
• 可旋转键数：
  3
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  68.2
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  19-(2-chloro-5-methoxyphenyl)-3,3-(2,2-dimethyltrimethylenedioxy)-9(11)-androstene-5α,17β-diol 生成 (1'S,9'S,11'S,12'S,15'S,16'S,19'R,24'R)-5'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,21'-hexacyclo[14.7.1.01,19.03,8.09,24.011,15]tetracosa-3(8),4,6-triene]-12',19'-diol
  参考文献：
  名称：

  SCHOLZ, STEFAN;NEEF, GUNTER;OTTOW, ECKHARD;ELGER, WALTER;BEIER, SYBILLE;C+

  摘要：

  DOI：
• 作为产物：
  描述：

  、 3,3-[2,2-dimethyl-1,3-propanediylbis(oxy)]-5α,10α-epoxy-estr-9(11)-en-17β-ol 以79%的产率得到19-(2-chloro-5-methoxyphenyl)-3,3-(2,2-dimethyltrimethylenedioxy)-9(11)-androstene-5α,17β-diol
  参考文献：
  名称：

  Ottow, Eckhard; Neef, Guenter; Wiechert, Rudolf, Angewandte Chemie, 1989, vol. 101, # 6, p. 776 - 778

  摘要：

  DOI：

文献信息

• 19,11 .beta.-bridged steroids, their manufacture and pharmaceutical
  申请人：Schering Aktiengesellschaft

  公开号：US05095129A1

  公开（公告）日：1992-03-10

  New 19,11.beta.-bridged steroids of the general formula I ##STR1## where R.sup.1 stands for a methyl or ethyl radical, R.sup.2 for a hydrogen or chlorine atom or a C.sub.1 -C.sub.4 -alkyl radical, B and G, which are the same or different, respectively for a hydrogen atom, a C.sub.1 -C.sub.4 -alkyl radical or, together, for a second bond between the carbon atoms 6 and 7, B and R.sup.2 together for a methylene or an ethylene group, Z for the radical of a pentagonal or hexagonal ring, which is possibly substituted and possibly unsaturated, V stands for a possibly substituted carbocyclic or heterocyclic aryl radical, the ring A for ##STR2## M and N together meaning a second bond or M a hydrogen atom and N a hydroxy group, X means an oxygen atom, two hydrogen atoms or a hydroxyimino grouping N.about.OH, R.sup.3 and D, which are the same or different, respectively a hydrogen atom, a nitrile radical or a C.sub.1 -C.sub.4 -alkyl radical or, together, a methylene or ethylene group, E a hydrogen atom or a C.sub.1 -C.sub.4 -alkyl radical, D and E together meaning a second bond between carbon atoms 1 and 2 or together a methylene group ##STR3## with R.sup.11 in the meaning of a hydrogen atom or a C.sub.1 -C.sub.8 -alkyl radical, are described as well as their pharmaceutically tolerated addition salts with acids. The new compounds possess valuable pharmacological properties.

  新的19,11-β-桥联类固醇的一般公式为I，其中R.sup.1代表甲基或乙基基团，R.sup.2代表氢原子或氯原子或C.sub.1-C.sub.4-烷基基团，B和G分别代表氢原子、C.sub.1-C.sub.4-烷基基团，或者一起代表碳原子6和7之间的第二键，B和R.sup.2一起代表亚甲基或乙烯基团，Z代表可能被取代和可能不饱和的五角形或六角形环的基团，V代表可能被取代的碳环或杂环芳基团，环A代表M和N一起意味着第二键，或者M是氢原子，N是羟基，X代表氧原子、两个氢原子或羟氧亚胺基团N.about.OH，R.sup.3和D分别代表氢原子、腈基团或C.sub.1-C.sub.4-烷基基团，或者一起代表亚甲基或乙烯基团，E代表氢原子或C.sub.1-C.sub.4-烷基基团，D和E一起代表碳原子1和2之间的第二键或一起代表亚甲基基团，其中R.sup.11的含义是氢原子或C.sub.1-C.sub.8-烷基基团，以及它们与酸形成的药物耐受性加合盐。这些新化合物具有有价值的药理学性质。
• US5095129A
  申请人：——

  公开号：US5095129A

  公开（公告）日：1992-03-10
• US5446178A
  申请人：——

  公开号：US5446178A

  公开（公告）日：1995-08-29