(3β,20S)-4,4,20-trimethyl-21-(phenylthio)pregn-5-en-3-ol benzoate | 289884-34-0

• 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: (3β,20S)-4,4,20-trimethyl-21-(phenylthio)pregn-5-en-3-ol benzoate
• 英文别名: [(3S,8S,9S,10R,13S,14S,17R)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
• CAS: 289884-34-0
• 化学式: C₃₇H₄₈O₂S
• 分子量: 556.853
• InChiKey: VLDPEWWYJMKJPT-WFECZNTFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.9
• 重原子数：
  40
• 可旋转键数：
  7
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  51.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  (3β,20S)-4,4,20-trimethylpregn-5-ene-3,21-diol 3-benzoate 、 (3β,20S)-21-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-4,4,20-trimethylpregn-5-en-3-ol benzoate 、 (3β,20S)-4,4,20-trimethyl-21-[[(4-methylphenyl)sulfonyl]oxy]pregn-5-en-3-ol benzoate 、 苯硫酚 在 ammonium chloride 作用下， 以 N-甲基乙酰胺 为溶剂， 生成 (3β,20S)-4,4,20-trimethyl-21-(phenylthio)pregn-5-en-3-ol benzoate
  参考文献：
  名称：

  (Androst-5-en-17beta -yl)alkyl sulfoxides and sulfones and their use for control of fertility

  摘要：

  本发明涉及具有一般式(I)的(雄甾-5-烯-17β-基)烷基亚砜和磺酮，其中R1、R2、R3、X和Y在说明书中有定义。本发明的化合物具有减数分裂抑制活性，并可用于控制生育能力。

  公开号：

  US06552011B1

文献信息

• (ANDROST-5-EN-17BETA-YL)ALKYL SULFOXIDES AND SULFONES AND THEIR USE FOR THE CONTROL OF FERTILITY
  申请人：Akzo Nobel N.V.

  公开号：EP1162977A1

  公开（公告）日：2001-12-19
• US6552011B1
  申请人：——

  公开号：US6552011B1

  公开（公告）日：2003-04-22
• [EN] (ANDROST-5-EN-17 beta -YL)ALKYL SULFOXIDES AND SULFONES AND THEIR USE FOR CONTROL OF FERTILITY<br/>[FR] (ANDROST-5-EN-17 beta -YL) ALKYL SULFOXYDES ET SULFONES ET LEUR UTILISATION EN VUE DE LA REGULATION DE LA FERTILITE
  申请人：AKZO NOBEL NV

  公开号：WO2000051618A1

  公开（公告）日：2000-09-08

  The invention relates to (androst-5-en-17β-yl)alkyl sulfoxides and sulfones having general formula (I), wherein R1 is (H, OR), (H, OSO3H) or NOR; with R being H, (C1-6)alkyl or (C1-6)acyl; each of R2 and R3 is independently hydrogen or (C1-6)alkyl; n is 0, 1, 2 or 3; X is S(O) or S(O)2; Y is -CH2-CR4=CR5R6, wherein each of R4, R5 and R6 is independently hydrogen, phenyl, halogen or (C1-4)alkyl, optionally substituted by hydroxy, (C1-4)alkoxy, oxo or halogen; or R4 and R5 together with the carbon atoms to which they are bound form a (C5-6)cycloalkene ring; or R5 and R6 together with the carbon atom to which they are bound form a (C3-6)cycloalkane ring; or Y is -CH=CR7-CR8R9R10, wherein each of R7, R8 and R9 is independently hydrogen, phenyl or (C1-4)alkyl, optionally substituted by hydroxy, (C1-4)alkoxy, oxo or halogen; R10 is hydrogen, hydroxy or fluorine; or R7 and R8 together with the carbon atoms to which they are bound form a (C3-6)cycloalkane ring; or R8 and R9 together with the carbon atoms to which they are bound form a (C3-6)cycloalkane ring; or Y is -CH2-C≡CR11, wherein R11 is hydrogen or (C1-4)alkyl, optionally substituted by hydroxy, (C1-4)alkoxy, oxo or halogen; or R11 is phenyl, optionally substituted by hydroxy, (C1-4)alkoxy, (C1-4)alkyl or halogen; or Y is phenyl, optionally substituted by hydroxy, (C1-4)alkoxy, (C1-4)alkyl or halogen; and the dotted line indicates an optional bond; or a pharmaceutically acceptable salt or prodrug thereof. The compounds of the invention have meiosis inhibiting activity and can be used for the control of fertility.
• (Androst-5-en-17beta -yl)alkyl sulfoxides and sulfones and their use for control of fertility
  申请人：Akzo Nobel NV

  公开号：US06552011B1

  公开（公告）日：2003-04-22

  The invention relates to (androst-5-en-17beta-yl)alkylsulfoxides and sulfones having general formula (I), wherein R1, R2, R3, X and Y are defined in the specification. The compounds of the invention have meiosis inhibiting activity and can be used for the control of fertility.

  本发明涉及具有一般式(I)的(雄甾-5-烯-17β-基)烷基亚砜和磺酮，其中R1、R2、R3、X和Y在说明书中有定义。本发明的化合物具有减数分裂抑制活性，并可用于控制生育能力。