2,2-Dimethyl-propionic acid 2-((4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-7,9-dioxa-pentaleno[2,1-a]phenanthren-6b-yl)-2-oxo-ethyl ester

• 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: 2,2-Dimethyl-propionic acid 2-((4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-7,9-dioxa-pentaleno[2,1-a]phenanthren-6b-yl)-2-oxo-ethyl ester
• 英文别名: [2-[(1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-6,6,9,13-tetramethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] 2,2-dimethylpropanoate
• 化学式: C₂₉H₃₉FO₇
• 分子量: 518.623
• InChiKey: KRCGWTGNTPECSO-PSNXDGKBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  37
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  99.1
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  2,2-Dimethyl-propionic acid 2-((4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-4a,6a,8,8-tetramethyl-2-oxo-2,4a,4b,5,6,6a,9a,10,10a,10b,11,12-dodecahydro-7,9-dioxa-pentaleno[2,1-a]phenanthren-6b-yl)-2-oxo-ethyl ester 在 Curvularia lunata 作用下， 以 水 为溶剂， 反应 72.0h， 生成 曲安奈德
  参考文献：
  名称：

  Kruszewska; Chmielowiec; Uszycka-Horawa, Il Farmaco, 1996, vol. 51, # 12, p. 809 - 810

  摘要：

  DOI：

文献信息

• Process for preparation of glucocorticoid steroids
  申请人：Coral Drugs Pvt. Ltd.

  公开号：US10233210B2

  公开（公告）日：2019-03-19

  The present invention discloses a process for the preparation of 16, 17-acetals of pregnane derivatives having formula I wherein each substituent is independently selected from; R1 is H or CH3; R2 is C1-C6 linear or branched alkyl, alkynyl group or cycloalkyl group; aryl or heteroaryl group; or R1 and R2 combine to form saturated, unsaturated C3-C6 cyclic or heterocyclic ring; R3 and R4 are same or different and each independently represents H or halogen; R5 is —OH or —OCOR wherein R represents H or C1-C6 linear, branched or cyclic alkyl group that may be substituted.

  本发明公开了一种具有式 I 的孕烷衍生物的 16、17-乙缩醛的制备方法 其中每个取代基独立地选自以下各项 R1 是 H 或 CH3 R2 是 C1-C6 直链或支链烷基、炔基或环烷基；芳基或杂芳基；或 R1 和 R2 结合形成饱和、不饱和的 C3-C6 环或杂环； R3 和 R4 相同或不同，各自独立地代表 H 或卤素； R5 是-OH 或-OCOR，其中 R 代表 H 或可被取代的 C1-C6 直链、支链或环状烷基。
• NOVEL PROCESS FOR PREPARATION OF GLUCOCORTICOID STEROIDS
  申请人：Coral Drugs Pvt. Ltd.

  公开号：US20180002372A1

  公开（公告）日：2018-01-04

  The present invention discloses a process for the preparation of 16, 17-acetals of pregnane derivatives having formula I wherein each substituent is independently selected from; R 1 is H or CH 3 ; R 2 is C 1 -C 6 linear or branched alkyl, alkynyl group or cycloalkyl group; aryl or heteroaryl group; or R 1 and R 2 combine to form saturated, unsaturated C 3 -C 6 cyclic or heterocyclic ring; R 3 and R 4 are same or different and each independently represents H or halogen; R 5 is —OH or —OCOR wherein R represents H or C 1 -C 6 linear, branched or cyclic alkyl group that may be substituted.