methyl (4R)-4-[(1S,4R,28S,29R,30R,33S,34R,37R,38S)-1,29-dimethyl-6,26-dioxo-5,13,19,27-tetraoxa-8,9,10,22,23,24-hexazaoctacyclo[26.9.2.14,37.18,11.114,18.121,24.029,33.034,38]tritetraconta-9,11(43),14(42),15,17,21(41),22-heptaen-30-yl]pentanoate | 1004519-73-6

• 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: methyl (4R)-4-[(1S,4R,28S,29R,30R,33S,34R,37R,38S)-1,29-dimethyl-6,26-dioxo-5,13,19,27-tetraoxa-8,9,10,22,23,24-hexazaoctacyclo[26.9.2.14,37.18,11.114,18.121,24.029,33.034,38]tritetraconta-9,11(43),14(42),15,17,21(41),22-heptaen-30-yl]pentanoate
• CAS: 1004519-73-6
• 化学式: C₄₁H₅₄N₆O₈
• 分子量: 758.915
• InChiKey: XQTDJQKPGQMDCT-XGXJFMLDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.7
• 重原子数：
  55
• 可旋转键数：
  5
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  159
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  methyl (4R)-4-[(1S,4R,28S,29R,30R,33S,34R,37R,38S)-1,29-dimethyl-6,26-dioxo-5,13,19,27-tetraoxa-8,9,10,22,23,24-hexazaoctacyclo[26.9.2.14,37.18,11.114,18.121,24.029,33.034,38]tritetraconta-9,11(43),14(42),15,17,21(41),22-heptaen-30-yl]pentanoate 、 碘甲烷 以 氯仿 为溶剂， 反应 72.0h， 以100%的产率得到
  参考文献：
  名称：

  Anion Recognition by 1,2,3-Triazolium Receptors:  Application of Click Chemistry in Anion Recognition

  摘要：

  Cyclic and acyclic bile acid-based 1,2,3-triazolium receptors which show remarkable ability to recognize anions through C-H center dot center dot center dot X- hydrogen bond interactions have been synthesized using click chemistry.

  DOI：

  10.1021/ol702457w
• 作为产物：
  描述：

  methyl 3α,12α-bis(azidoacetoxy)-5β-cholan-24-oate 、 1,3-二(2-丙炔氧基)苯 在 水 、 copper(II) sulfate 、 sodium ascorbate 作用下， 以 叔丁醇 为溶剂， 反应 18.0h， 以69%的产率得到methyl (4R)-4-[(1S,4R,28S,29R,30R,33S,34R,37R,38S)-1,29-dimethyl-6,26-dioxo-5,13,19,27-tetraoxa-8,9,10,22,23,24-hexazaoctacyclo[26.9.2.14,37.18,11.114,18.121,24.029,33.034,38]tritetraconta-9,11(43),14(42),15,17,21(41),22-heptaen-30-yl]pentanoate
  参考文献：
  名称：

  Anion Recognition by 1,2,3-Triazolium Receptors:  Application of Click Chemistry in Anion Recognition

  摘要：

  Cyclic and acyclic bile acid-based 1,2,3-triazolium receptors which show remarkable ability to recognize anions through C-H center dot center dot center dot X- hydrogen bond interactions have been synthesized using click chemistry.

  DOI：

  10.1021/ol702457w