[(2R)-3-[2-[3-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate | 359442-88-9

• 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: [(2R)-3-[2-[3-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• CAS: 359442-88-9
• 化学式: C₇₀H₁₂₇N₂O₁₁PS₂
• 分子量: 1267.89
• InChiKey: BLDMTSIKBYLFJE-HAHGUQCKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  22.1
• 重原子数：
  86
• 可旋转键数：
  54
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.91
• 拓扑面积：
  226
• 氢给体数：
  3
• 氢受体数：
  13

反应信息

• 作为反应物：
  描述：

  [(2R)-3-[2-[3-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate 以 various solvent(s) 为溶剂， 生成 Hexadecanoic acid (R)-2-({2-[3-(2-{2-[((R)-2,3-bis-hexadecanoyloxy-propoxy)-hydroxy-phosphoryloxy]-ethylcarbamoyl}-ethyldisulfanyl)-propionylamino]-ethoxy}-hydroxy-phosphoryloxy)-1-hexadecanoyloxymethyl-ethyl ester 、 [(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-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]ethyl]carbamate
  参考文献：
  名称：

  A Chemical Sensor for the Liquid-Ordered Phase

  摘要：

  The mixing properties of exchangeable phospholipids, derived from 1,2-dipalmitoyl-sn-glycero3-phosphoethanolamine and 1,2-distearoyl-sn-glycero-3-phosphoethanolamine, with an exchangeable form of cholesterol have been used to monitor the transition from the liquid-disordered to the liquid-ordered phase in cholesterol-containing bilayers, made from 1,2-dipaimitoyl-sn-glycero-3-phosphocholine and 1,2-distearoyl-sn-glycero-3-phosphocholine, respectively.

  DOI：

  10.1021/ja0513988
• 作为产物：
  描述：

  3-[(2-氨基乙基)二硫基]丙酸 在 三乙胺 、 N,N'-二环己基碳二亚胺 作用下， 以 氯仿 为溶剂， 反应 29.0h， 生成 [(2R)-3-[2-[3-[2-[[(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]oxycarbonylamino]ethyldisulfanyl]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
  参考文献：
  名称：

  A Chemical Sensor for the Liquid-Ordered Phase

  摘要：

  The mixing properties of exchangeable phospholipids, derived from 1,2-dipalmitoyl-sn-glycero3-phosphoethanolamine and 1,2-distearoyl-sn-glycero-3-phosphoethanolamine, with an exchangeable form of cholesterol have been used to monitor the transition from the liquid-disordered to the liquid-ordered phase in cholesterol-containing bilayers, made from 1,2-dipaimitoyl-sn-glycero-3-phosphocholine and 1,2-distearoyl-sn-glycero-3-phosphocholine, respectively.

  DOI：

  10.1021/ja0513988

文献信息

• The Structural Role of Cholesterol in Biological Membranes
  作者：Michihiro Sugahara、Maki Uragami、Xun Yan、Steven L. Regen

  DOI：10.1021/ja016199c

  日期：2001.8.1
• A Chemical Sensor for the Liquid-Ordered Phase
  作者：Honghua Cao、Jianbing Zhang、Bingwen Jing、Steven L. Regen

  DOI：10.1021/ja0513988

  日期：2005.6.1

  The mixing properties of exchangeable phospholipids, derived from 1,2-dipalmitoyl-sn-glycero3-phosphoethanolamine and 1,2-distearoyl-sn-glycero-3-phosphoethanolamine, with an exchangeable form of cholesterol have been used to monitor the transition from the liquid-disordered to the liquid-ordered phase in cholesterol-containing bilayers, made from 1,2-dipaimitoyl-sn-glycero-3-phosphocholine and 1,2-distearoyl-sn-glycero-3-phosphocholine, respectively.