(3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-17-[1-((2S,4S)-6-Hydroxy-4-isopropyl-tetrahydro-pyran-2-yl)-ethyl]-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthrene-3,4,6,7,15-pentaol | 137571-33-6

• 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: (3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-17-[1-((2S,4S)-6-Hydroxy-4-isopropyl-tetrahydro-pyran-2-yl)-ethyl]-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthrene-3,4,6,7,15-pentaol
• CAS: 137571-33-6
• 化学式: C₂₉H₅₀O₇
• 分子量: 510.712
• InChiKey: ZGKWFKRIAWMPNQ-CCLKTYFXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  36.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  130.61
• 氢给体数：
  6.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  乙酸酐 、 (3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-17-[1-((2S,4S)-6-Hydroxy-4-isopropyl-tetrahydro-pyran-2-yl)-ethyl]-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthrene-3,4,6,7,15-pentaol 在 吡啶 作用下， 反应 17.0h， 生成 Acetic acid (3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-3,6,15-triacetoxy-17-[1-((2S,4S)-6-acetoxy-4-isopropyl-tetrahydro-pyran-2-yl)-ethyl]-4-hydroxy-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-7-yl ester
  参考文献：
  名称：

  Contignasterol, a highly oxygenated steroid with the unnatural 14.beta. configuration from the marine sponge Petrosia contignata Thiele, 1899

  摘要：

  Contignasterol (1), a highly oxygenated steroid with the ''unnatural'' 14-beta proton configuration and a cyclic hemiacetal functionality in its side chain, has been isolated from the marine sponge Petrosia contignata. The structure of contignasterol was elucidated via spectroscopic studies of its tetraacetate 2 and its reduction product pentaacetate 5. Contignasterol (1) is the first example of a naturally occurring steroid with the ''unnatural'' 14-beta proton configuration.

  DOI：

  10.1021/jo00028a024
• 作为产物：
  描述：

  Contignasterol 在 sodium tetrahydroborate 作用下， 以 异丙醇 为溶剂， 反应 1.0h， 以61%的产率得到(3R,4R,5R,6R,7R,8R,9S,10R,13R,14R,17R)-17-[1-((2S,4S)-6-Hydroxy-4-isopropyl-tetrahydro-pyran-2-yl)-ethyl]-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthrene-3,4,6,7,15-pentaol
  参考文献：
  名称：

  Contignasterol, a highly oxygenated steroid with the unnatural 14.beta. configuration from the marine sponge Petrosia contignata Thiele, 1899

  摘要：

  Contignasterol (1), a highly oxygenated steroid with the ''unnatural'' 14-beta proton configuration and a cyclic hemiacetal functionality in its side chain, has been isolated from the marine sponge Petrosia contignata. The structure of contignasterol was elucidated via spectroscopic studies of its tetraacetate 2 and its reduction product pentaacetate 5. Contignasterol (1) is the first example of a naturally occurring steroid with the ''unnatural'' 14-beta proton configuration.

  DOI：

  10.1021/jo00028a024