(3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-1,5-Dimethyl-4-methylene-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthrene-3,12-diol | 56052-69-8

• 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,5R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-1,5-Dimethyl-4-methylene-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthrene-3,12-diol
• 英文别名: Ergost-24(28)-ene-3,12-diol, (3alpha,5beta,12alpha)-；(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
• CAS: 56052-69-8
• 化学式: C₂₈H₄₈O₂
• 分子量: 416.688
• InChiKey: ASIRXKIJXKMFBY-WCQCBKTDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.1
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  40.5
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  (3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-1,5-Dimethyl-4-methylene-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthrene-3,12-diol 在 platinum(IV) oxide 氢气 、 环己酮 、 aluminum isopropoxide 作用下， 以 乙酸乙酯 、 甲苯 为溶剂， 生成 (3S,8R,9S,10R,12S,13R,14S,17R)-10,13-Dimethyl-17-((R)-1,4,5-trimethyl-hexyl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol
  参考文献：
  名称：

  24ξ-Methylcholestane-3β,5α,6β,12β,25-pentol 25-monoacetate, a novel polyoxygenated marine sterol

  摘要：

  24xi--Methylcholestane-3beta, 5alpha, 6beta, 12beta, 25-pentol 25-monoacetate has been isolated from an Alyconarian and its structure was established in part through extensive high resolution mass spectral and nmr studies and partly through the nonidentity of one of its degradation products with 24xi-methylcholestane-3beta, 5alpha, 6beta, 12alpha-tetrol synthesized from deoxycholic acid.

  DOI：

  10.1016/0039-128x(75)90009-4
• 作为产物：
  描述：

  甲基三苯基溴化膦 、 Acetic acid (3R,5R,8R,9S,10S,12S,13R,14S,17R)-3-acetoxy-17-((R)-1,5-dimethyl-4-oxo-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthren-12-yl ester 在 sodium methylate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 (3R,5R,8R,9S,10S,12S,13R,14S,17R)-17-((R)-1,5-Dimethyl-4-methylene-hexyl)-10,13-dimethyl-hexadecahydro-cyclopenta[a]phenanthrene-3,12-diol
  参考文献：
  名称：

  24ξ-Methylcholestane-3β,5α,6β,12β,25-pentol 25-monoacetate, a novel polyoxygenated marine sterol

  摘要：

  24xi--Methylcholestane-3beta, 5alpha, 6beta, 12beta, 25-pentol 25-monoacetate has been isolated from an Alyconarian and its structure was established in part through extensive high resolution mass spectral and nmr studies and partly through the nonidentity of one of its degradation products with 24xi-methylcholestane-3beta, 5alpha, 6beta, 12alpha-tetrol synthesized from deoxycholic acid.

  DOI：

  10.1016/0039-128x(75)90009-4