[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[4-(11-oxo-3,19-dithia-11lambda5-phosphapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)triazol-1-yl]benzoyl]amino]ethyl]carbamate | 1565803-03-3

• 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,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[4-(11-oxo-3,19-dithia-11lambda5-phosphapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)triazol-1-yl]benzoyl]amino]ethyl]carbamate
• 英文别名: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[4-(11-oxo-3,19-dithia-11λ5-phosphapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)triazol-1-yl]benzoyl]amino]ethyl]carbamate
• CAS: 1565803-03-3
• 化学式: C₅₅H₆₄N₅O₄PS₂
• 分子量: 954.25
• InChiKey: BUMNSTTZIIYAOG-HETQOBRTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.6
• 重原子数：
  67
• 可旋转键数：
  13
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  172
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3β-cholest-5-en-3-yl N-(2-aminoethyl)carbamate 在 copper(l) iodide 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 24.0h， 生成 [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[2-[[4-[4-(11-oxo-3,19-dithia-11lambda5-phosphapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaen-11-yl)triazol-1-yl]benzoyl]amino]ethyl]carbamate
  参考文献：
  名称：

  Synthesis and Properties of Cholesteric Click-Phospholes

  摘要：

  Inspired by naturally occurring helical supramolecular architectures, a series of chiral conjugated phospholes with a cholesteryl pendant have been synthesized and characterized. The photophysically and electrochemically active conjugated phosphole species can act as dopants for the formation of chiral liquid crystals. The supramolecular structures were found to be tunable by careful choice of the conjugated headgroup as well as the rigidity of the linker of the new cholesteric phospholes.

  DOI：

  10.1021/ol500129p

文献信息

• Synthesis and Properties of Cholesteric Click-Phospholes
  作者：Xiaoming He、Jian-Bin Lin、Wang Hay Kan、Simon Trudel、Thomas Baumgartner

  DOI：10.1021/ol500129p

  日期：2014.3.7

  Inspired by naturally occurring helical supramolecular architectures, a series of chiral conjugated phospholes with a cholesteryl pendant have been synthesized and characterized. The photophysically and electrochemically active conjugated phosphole species can act as dopants for the formation of chiral liquid crystals. The supramolecular structures were found to be tunable by careful choice of the conjugated headgroup as well as the rigidity of the linker of the new cholesteric phospholes.