2-((5S,8S,9S,10S,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate | 884311-46-0

• 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: 2-((5S,8S,9S,10S,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate
• 英文别名: 21-acetoxy-11β-hydroxy-5α-pregnane-3,20-dione；21-Acetoxy-11β-hydroxy-5α-pregnan-3,20-dion；11β-Hydroxy-21-acetoxy-5α-pregnandion-(3.20)；21-Acetoxy-5α-pregnandion-(3,20)-ol-(11β)；21-Acetoxy-3,20-dioxo-pregnanol-(11β)；[2-[(5S,8S,9S,10S,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
• CAS: 884311-46-0
• 化学式: C₂₃H₃₄O₅
• 分子量: 390.52
• InChiKey: YTIFPFDLNLNNEY-ADHZJQSCSA-N

物化性质

• 沸点：
  523.6±50.0 °C(Predicted)
• 密度：
  1.164±0.06 g/cm3(Predicted)
• 溶解度：
  可溶于二氯甲烷；乙酸乙酯;甲醇；乙醇

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.87
• 拓扑面积：
  80.7
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-((5S,8S,9S,10S,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate 在 镍 吡啶 、 氢气 作用下， 以 1,4-二氧六环 为溶剂， 生成 Toluol-sulfonsaeure-(4)-<11β-hydroxy-21-acetoxy-20-oxo-5α-pregnanyl-(3β)-ester>
  参考文献：
  名称：

  Studies in syntheses of steroid metabolites. Part III

  摘要：

  DOI：

  10.1016/0039-128x(63)90025-4
• 作为产物：
  描述：

  RU 18748 在 盐酸 、 苯甲醇 作用下， 生成 2-((5S,8S,9S,10S,11S,13S,14S,17S)-11-hydroxy-10,13-dimethyl-3-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl acetate
  参考文献：
  名称：

  Steroids. LXX.¹ Removal of the 17-Hydroxyl Group from 17α,21-Dihydroxy-20-ketopregnane Derivatives²

  摘要：

  DOI：

  10.1021/ja01626a060

文献信息

• [EN] NEUROACTIVE STEROIDS, COMPOSITIONS, AND USES THEREOF<br/>[FR] STÉROÏDES NEUROACTIFS, COMPOSITIONS, ET LEURS UTILISATIONS
  申请人：SAGE THERAPEUTICS INC

  公开号：WO2013188792A3

  公开（公告）日：2014-02-20
• Pataki et al., Journal of Biological Chemistry, 1952, vol. 195, p. 751,753
  作者：Pataki et al.

  DOI：——

  日期：——
• NEUROACTIVE STEROIDS, COMPOSITIONS, AND USES THEREOF
  申请人：SAGE THERAPEUTICS, INC.

  公开号：US20150175651A1

  公开（公告）日：2015-06-25

  Described herein are neuroactive steroids of the Formula (1) or a pharmaceutically acceptable salt, solvate, stereoisomer, tautomer, and/or isotopic variant thereof. Such compounds are envisioned, in certain embodiments, to behave as soft drugs and, in certain embodiments, as GABA modulators. The present invention also provides pharmaceutical compositions comprising a compound of the present invention and methods of use and treatment, e.g., such for inducing sedation and/or anesthesia.