17α-(cyclopentylmethylcarbonyl)oxy-6α,9α-difluoro-11β-hydroxy-16α-methyl-3-oxo-androsta-1,4-diene-17β-carbothioic acid S-chloromethyl ester | 688032-67-9

• 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: 17α-(cyclopentylmethylcarbonyl)oxy-6α,9α-difluoro-11β-hydroxy-16α-methyl-3-oxo-androsta-1,4-diene-17β-carbothioic acid S-chloromethyl ester
• 英文别名: [(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(chloromethylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] 2-cyclopentylacetate
• CAS: 688032-67-9
• 化学式: C₂₉H₃₇ClF₂O₅S
• 分子量: 571.126
• InChiKey: CZBVCOOGOZMOHP-DXRJZBQRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  38
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  106
• 氢给体数：
  1
• 氢受体数：
  8

文献信息

• [EN] GLUCOCORTICOSTEROIDS HAVING A SPECIFIC 17A-SIDECHAIN USEFUL AS ANTIINFLAMMATORY AGENTS<br/>[FR] NOUVEAUX COMPOSES
  申请人：GLAXO GROUP LTD

  公开号：WO2004039827A2

  公开（公告）日：2004-05-13

  A compound of formula (I): whereinR1 represents C1-6 alkyl or C1-6 haloalkyl;X represents O or S;R2 represents C3-8 cycloalkyl which optionally may be substituted by one or more groups selected from C1-6 alkyl, oxo, or halogen n is an integer from 1-6.R3 represents methyl, which may be in either the ( or ( configuration, or methylene;R4 and R5 are the same or different and each represents hydrogen, halogen or a methyl group;and represents a single or a double bond;and solvates thereof.