Pyrene-1-carboxylic acid (3R,5R,7R,8R,9S,10S,13R,14S,17R)-17-((R)-3-benzyloxycarbonyl-1-methyl-propyl)-7-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester | 907205-58-7

• 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: Pyrene-1-carboxylic acid (3R,5R,7R,8R,9S,10S,13R,14S,17R)-17-((R)-3-benzyloxycarbonyl-1-methyl-propyl)-7-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester
• 英文别名: [(3R,5R,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-5-oxo-5-phenylmethoxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyrene-1-carboxylate
• CAS: 907205-58-7
• 化学式: C₄₈H₅₄O₅
• 分子量: 710.954
• InChiKey: XFIBNAAYPMDURY-NBANNCIYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.1
• 重原子数：
  53
• 可旋转键数：
  10
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  72.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Pyrene-1-carboxylic acid (3R,5R,7R,8R,9S,10S,13R,14S,17R)-17-((R)-3-benzyloxycarbonyl-1-methyl-propyl)-7-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester 在 calcium hydride 、 四丁基碘化铵 、 sodium carbonate 作用下， 以 甲苯 、 乙腈 为溶剂， 生成 Pyrene-1-carboxylic acid (3R,5S,7R,8R,9S,10S,13R,14S,17R)-17-((R)-3-benzyloxycarbonyl-1-methyl-propyl)-10,13-dimethyl-7-(2-1,4,7,10,13-pentaoxa-16-aza-cyclooctadec-16-yl-acetoxy)-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester
  参考文献：
  名称：

  A Simple and General Strategy for the Design of Fluorescent Cation Sensor Beads

  摘要：

  Chenodeoxycholic acid based PET sensors for alkali metal ions have been immobilized on Merrifield resin and on Tentagel. The fluorescence of the sensor beads is enhanced upon binding the cations. The modular nature of the sensor allows designing different sensors based on this concept.

  DOI：

  10.1021/ol061082k
• 作为产物：
  描述：

  奥贝胆酸-中间体2 、 1-芘甲酸 在 4-二甲氨基吡啶 、 N,N'-二环己基碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 Pyrene-1-carboxylic acid (3R,5R,7R,8R,9S,10S,13R,14S,17R)-17-((R)-3-benzyloxycarbonyl-1-methyl-propyl)-7-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-3-yl ester
  参考文献：
  名称：

  A Simple and General Strategy for the Design of Fluorescent Cation Sensor Beads

  摘要：

  Chenodeoxycholic acid based PET sensors for alkali metal ions have been immobilized on Merrifield resin and on Tentagel. The fluorescence of the sensor beads is enhanced upon binding the cations. The modular nature of the sensor allows designing different sensors based on this concept.

  DOI：

  10.1021/ol061082k