(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl(2-(pyrrolidin-1-yl)ethyl)carbamate | 1314863-50-7

• 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: (3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl(2-(pyrrolidin-1-yl)ethyl)carbamate
• 英文别名: (3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-(pyrrolidin-1-yl)ethylcarbamate；(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydrocyclopenta[a]phenanthren-3-yl (2-(pyrrolidin-1-yl)ethyl)carbamate；(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl (2-(pyrrolidin-1-yl)ethyl)carbamate；[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] N-(2-pyrrolidin-1-ylethyl)carbamate
• CAS: 1314863-50-7
• 化学式: C₃₁H₄₆N₂O₅
• 分子量: 526.717
• InChiKey: IKHBIRZCOSXYNA-MRCJZMRLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  38
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  88.1
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  (3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl(2-(pyrrolidin-1-yl)ethyl)carbamate 在 吡啶 、 氯化亚砜 作用下， 反应 2.0h， 以78.7%的产率得到(3S,5R,8R,9S,10S,13R,17S)-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)-2,3,4,5,6,7,8,9,10,11,12,13,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl 2-(pyrrolidin-1-yl)ethylcarbamate
  参考文献：
  名称：

  CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS

  摘要：

  本文描述了一些布法林衍生物的化学实体、制药组合物以及治疗癌症的方法。

  公开号：

  US20120053162A1
• 作为产物：
  描述：

  蟾毒灵 在 4-二甲氨基吡啶 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 32.0h， 生成 (3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-17-(2-oxo-2H-pyran-5-yl)hexadecahydro-1H-cyclopenta[a]phenanthren-3-yl(2-(pyrrolidin-1-yl)ethyl)carbamate
  参考文献：
  名称：

  [EN] CERTAIN CHEMICAL ENTITIES, COMPOSITIONS, AND METHODS
  [FR] CERTAINES ENTITÉS CHIMIQUES, COMPOSITIONS, ET PROCÉDÉS ASSOCIÉS

  摘要：

  描述了一种是不法林衍生物的化学实体、制药组合物和治疗癌症的方法。

  公开号：

  WO2011085641A1

文献信息

• BUFADIENOLIDE DERIVATIVES, PREPARING PROCESS THEREOF, COMPOSITION COMPRISING THE SAME AND THE USE THEREOF
  申请人：Hu Lihong

  公开号：US20130005696A1

  公开（公告）日：2013-01-03

  The present invention provides a class of bufadienolide derivatives representing by the following formula I or pharmaceutically acceptable salts thereof, the preparing process thereof, pharmaceutical composition comprising the same and the use thereof. The bufadienolide derivatives have inhibitory activities against human-derived tumor cell lines, and thus can be used as a drug for treating malignancies.

  本发明提供了一类以以下公式I表示的蟾毒甾醇衍生物或其药用盐，其制备方法，包含相同的药物组合物以及其用途。蟾毒甾醇衍生物对人源肿瘤细胞系具有抑制活性，因此可用作治疗恶性肿瘤的药物。
• Certain chemical entities, compositions, and methods
  申请人：——

  公开号：US08334376B2

  公开（公告）日：2012-12-18

  Chemical entities of Formula I, II, or III, pharmaceutical compositions and methods of treatment of cancer are described.

  本文描述了化学式I、II或III的化合物、制药组合物和治疗癌症的方法。
• Tetradecahydro-1H-cyclopenta[a]phenanthrene compounds, compositions, and related methods of use
  申请人：Qian Xiangping

  公开号：US09018197B2

  公开（公告）日：2015-04-28

  Chemical entities that are bufalin derivatives, pharmaceutical compositions and methods of treatment of cancer are described.

  本文描述了一些补鱼毒素衍生物化合物、制药组合物及治疗癌症的方法。
• METHODS OF TREATING CANCER
  申请人：NeuPharma, Inc.

  公开号：US20200330486A1

  公开（公告）日：2020-10-22

  The present invention relates to methods of treating cancer comprising administering a bufalin derivative compound of Formula I, wherein the compound is administered at least once a week for at least two weeks.
• US8334376B2
  申请人：——

  公开号：US8334376B2

  公开（公告）日：2012-12-18