17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

• 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: 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• 化学式: C₂₉H₅₀O
• 分子量: 414.7
• InChiKey: NEWQKITUJNEGAS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.5
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

文献信息

• PROCESSES FOR PREPARATION OF 9,11 EPOXY STEROIDS AND INTERMEDIATES USEFUL THEREIN
  申请人：Ng S. John

  公开号：US20070060746A1

  公开（公告）日：2007-03-15

  Multiple novel reaction schemes, novel process steps and novel intermediates are provided for the synthesis of epoxymexrenone and other compounds of Formula I wherein: -A-A- represents the group —CHR 4 —CHR 5 — or —CR 4 ═CR 5 — —R 3 , R 4 and R 5 are independently selected from the group consisting of hydrogen, halo, hydroxy, lower alkyl, lower alkoxy, hydroxyalkyl, alkoxyalkyl, hydroxycarbonyl, cyano, aryloxy, R 1 represents an alpha-oriented lower alkoxycarbonyl or hydroxyalkyl radical, —B—B— represents the group —CHR 6 —CHR 7 — or an alpha- or beta-oriented group: where R 6 and R 7 are independently selected from the group consisting of hydrogen, halo, lower alkoxy, acyl, hydroxyalkyl, alkoxyalkyl, hydroxycarbonyl, alkyl, alkoxycarbonyl, acyloxyalkyl, cyano, aryloxy, and R 8 and R 9 are independently selected from the group consisting of hydrogen, halo, lower alkoxy, acyl, hydroxyalkyl, alkoxyalkyl, hydroxycarbonyl, alkyl, alkoxycarbonyl, acyloxyalkyl, cyano, aryloxy, or R 8 and R 9 together comprise a carbocyclic or heterocyclic ring structure, or R 8 or R 9 together with R 6 or R 7 comprise a carbocyclic or heterocyclic ring structure fused to the pentacyclic D ring.

  提供了多种新颖的反应方案、新颖的过程步骤和新颖的中间体，用于合成环氧甲基瑞酮和其他式I化合物，其中：-A-A-代表基团—CHR4—CHR5—或—CR4═CR5—，——R3、R4和R5分别选择自氢、卤素、羟基、低级烷基、低级烷氧基、羟基烷基、烷氧基烷基、羟基羧基、氰基、芳氧基等组成的群；R1代表α-定向的低级烷氧基羰基或羟基烷基基团，-B-B-代表基团—CHR6—CHR7—或α-或β-定向的基团：其中R6和R7分别选择自氢、卤素、低级烷氧基、酰基、羟基烷基、烷氧基烷基、羟基羧基、烷基、烷氧基羰基、酰氧基烷基、氰基、芳氧基等组成的群；R8和R9分别选择自氢、卤素、低级烷氧基、酰基、羟基烷基、烷氧基烷基、羟基羧基、烷基、烷氧基羰基、酰氧基烷基、氰基、芳氧基，或R8和R9一起构成一个碳环或杂环结构，或R8或R9与R6或R7一起构成一个与五环D环融合的碳环或杂环结构。