succinic acid mono-(11a,13a-dimethyl-10-phenyl-8-thioxo-2,3,3a,3b,4,5,5a,6,7,8,9,10,11,11a,11b,12,13,13a-octadecahydro-1H-7,9-diaza-indeno[5,4-α]anthracen-1-yl)ester | 1227832-12-3

• 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: succinic acid mono-(11a,13a-dimethyl-10-phenyl-8-thioxo-2,3,3a,3b,4,5,5a,6,7,8,9,10,11,11a,11b,12,13,13a-octadecahydro-1H-7,9-diaza-indeno[5,4-α]anthracen-1-yl)ester
• 英文别名: succinic acid mono(1',2',3',6'-tetrahydro-6'-phenyl-2'-thioxoandrost-2-eno[3,2-d]pyrimidin-17-yl)ester
• CAS: 1227832-12-3
• 化学式: C₃₁H₄₀N₂O₄S
• 分子量: 536.736
• InChiKey: FAIDVJQYORXMII-IJMCBTOTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.89
• 重原子数：
  38.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  87.66
• 氢给体数：
  3.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  丁二酸 、 1-hydroxy-11a,13a-dimethyl-10-phenyl-1,2,3,3a,3b,4,5,5a,6,7,9,10,11,11a,11b,12,13,13a-octadecahydro-7,9-diaza-indeno[5,4-a]anthracene-8-thione 在 对甲苯磺酰氯 、 N,N'-二环己基碳二亚胺 作用下， 以 水 、 乙腈 为溶剂， 反应 72.0h， 以48%的产率得到succinic acid mono-(11a,13a-dimethyl-10-phenyl-8-thioxo-2,3,3a,3b,4,5,5a,6,7,8,9,10,11,11a,11b,12,13,13a-octadecahydro-1H-7,9-diaza-indeno[5,4-α]anthracen-1-yl)ester
  参考文献：
  名称：

  Figueroa-Valverde; Diaz-Cedillo; Camacho-Luis, Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2009, vol. 48, # 12, p. 1757 - 1760

  摘要：

  DOI：

文献信息

• Synthesis of a succinate–dihydrotestosterone–dihydropyrimidine conjugate
  作者：Lauro Figueroa-Valverde、Francisco Díaz-Cedillo、Abelardo Camacho-Luis

  DOI：10.1007/s00706-009-0223-6

  日期：2010.1

  In this work a new steroid-dihydropyrimidine derivative was synthesized. The route involved preparation of a dihydrotestosterone-dihydropyrimidine derivative using dihydrotestosterone, benzaldehyde, and thiourea in the presence of hydrochloric acid, followed by esterification of the dihydrotestosterone-dihydropyrimidine derivative with succinic acid to form a succinate-dihydrotestosterone-dihydropyrimidine conjugate.