bis((3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 7,7'-((2-thioxo-1,3-dithiole-4,5-diyl)bis(sulfanediyl))diheptanoate | 1270536-48-5

• 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: bis((3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 7,7'-((2-thioxo-1,3-dithiole-4,5-diyl)bis(sulfanediyl))diheptanoate
• CAS: 1270536-48-5
• 化学式: C₇₁H₁₁₄O₄S₅
• 分子量: 1192.01
• InChiKey: DKFOGBUSEJJAJB-CGDSTWRMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  22.53
• 重原子数：
  80.0
• 可旋转键数：
  28.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.87
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  bis((3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 7,7'-((2-thioxo-1,3-dithiole-4,5-diyl)bis(sulfanediyl))diheptanoate 在 亚磷酸三乙酯 作用下， 反应 5.0h， 以47%的产率得到
  参考文献：
  名称：

  From smectic to columnar phase of polypedal liquid crystals based on tetrathiafulvalene/1,3-dithiol-2-thione and cholesterol

  摘要：

  Bipedal 1,3-dithiole-2-thiones attached two cholesteryl through a omega-thioalkanoyloxy spacer of varying length were synthesized. The bipedals were easily transformed to the appropriate tetrapedal tetrathiafulvalene derivatives by self-coupling reaction in net triethyl phosphite. All the synthesized compounds exhibit mesogenic phases in a wide temperature region, no crystallization but vitrifying to form glassy mesogens during cooling from the isotropic melt. The liquid crystals with shorter spacer (n=2-6) exhibited only a smectic A phase and those with the longest spacer (n=7) exhibited only a hexagonal columnar. In these series, the molecular packing depended on the length of spacers. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.11.088
• 作为产物：
  描述：

  Bis(tetraethylammonium) bis(2-thioxo-1,3-dithiole-4,5-dithiolato)zincate 、 7-Bromo-heptanoic acid (3S,8S,9S,10R,13R,14S,17R)-17-((R)-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester 以 乙腈 为溶剂， 反应 5.0h， 以78%的产率得到bis((3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl) 7,7'-((2-thioxo-1,3-dithiole-4,5-diyl)bis(sulfanediyl))diheptanoate
  参考文献：
  名称：

  From smectic to columnar phase of polypedal liquid crystals based on tetrathiafulvalene/1,3-dithiol-2-thione and cholesterol

  摘要：

  Bipedal 1,3-dithiole-2-thiones attached two cholesteryl through a omega-thioalkanoyloxy spacer of varying length were synthesized. The bipedals were easily transformed to the appropriate tetrapedal tetrathiafulvalene derivatives by self-coupling reaction in net triethyl phosphite. All the synthesized compounds exhibit mesogenic phases in a wide temperature region, no crystallization but vitrifying to form glassy mesogens during cooling from the isotropic melt. The liquid crystals with shorter spacer (n=2-6) exhibited only a smectic A phase and those with the longest spacer (n=7) exhibited only a hexagonal columnar. In these series, the molecular packing depended on the length of spacers. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2010.11.088