4-Bromo-benzoic acid (2R,3aS,4S,5S,5aS,8aR,11aR,11bS,11cS)-5-hydroxy-2,3a,6,6,10,10,11c-heptamethyl-2-vinyl-dodecahydro-3,9,11-trioxa-cyclohepta[def]phenanthren-4-yl ester | 157201-97-3

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 4-Bromo-benzoic acid (2R,3aS,4S,5S,5aS,8aR,11aR,11bS,11cS)-5-hydroxy-2,3a,6,6,10,10,11c-heptamethyl-2-vinyl-dodecahydro-3,9,11-trioxa-cyclohepta[def]phenanthren-4-yl ester
• CAS: 157201-97-3
• 化学式: C₃₀H₄₁BrO₆
• 分子量: 577.556
• InChiKey: NRYNMUHTUPRWCT-YJGCCZSQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.05
• 重原子数：
  37.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  74.22
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  4-Bromo-benzoic acid (2R,3aS,4S,5S,5aS,8aR,11aR,11bS,11cS)-5-hydroxy-2,3a,6,6,10,10,11c-heptamethyl-2-vinyl-dodecahydro-3,9,11-trioxa-cyclohepta[def]phenanthren-4-yl ester 在 4-二甲氨基吡啶 、 sodium hydroxide 作用下， 以 吡啶 、 水 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Structures of five new highly oxygenated labdane-type diterpenoids, ptychantins A-E, closely related to forskolin from the liverwort Ptychanthus striatus

  摘要：

  Five novel labdane-type diterpenoids, named ptychantins A-E, closely related to forskolin have been isolated from the liverwort Ptychanthus striatus, and their absolute structures established by a combination of high resolution NMR and CD spectra, X-ray crystallographic analysis and chemical degradation.

  DOI：

  10.1016/s0040-4039(00)73524-6
• 作为产物：
  描述：

  (1R,3R,4aS,5S,6S,6aS,10R,10aS,10bS)-3,4a,7,7,10a-Pentamethyl-3-vinyl-dodecahydro-benzo[f]chromene-1,5,6,10-tetraol 在 4-二甲氨基吡啶 、 对甲苯磺酸 作用下， 以 吡啶 为溶剂， 生成 4-Bromo-benzoic acid (2R,3aS,4S,5S,5aS,8aR,11aR,11bS,11cS)-5-hydroxy-2,3a,6,6,10,10,11c-heptamethyl-2-vinyl-dodecahydro-3,9,11-trioxa-cyclohepta[def]phenanthren-4-yl ester
  参考文献：
  名称：

  Structures of five new highly oxygenated labdane-type diterpenoids, ptychantins A-E, closely related to forskolin from the liverwort Ptychanthus striatus

  摘要：

  Five novel labdane-type diterpenoids, named ptychantins A-E, closely related to forskolin have been isolated from the liverwort Ptychanthus striatus, and their absolute structures established by a combination of high resolution NMR and CD spectra, X-ray crystallographic analysis and chemical degradation.

  DOI：

  10.1016/s0040-4039(00)73524-6