[(4aS)-3-carbamoyl-7t-((S)-7-chloro-4-hydroxy-1-methyl-3-oxo-phthalan-1-yl)-2,4a-dihydroxy-4,5-dioxo-(4ar,8ac)-1,4,4a,5,6,7,8,8a-octahydro-[1c]naphthyl]-trimethyl-ammonium, betaine | 114619-51-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: [(4aS)-3-carbamoyl-7t-((S)-7-chloro-4-hydroxy-1-methyl-3-oxo-phthalan-1-yl)-2,4a-dihydroxy-4,5-dioxo-(4ar,8ac)-1,4,4a,5,6,7,8,8a-octahydro-[1c]naphthyl]-trimethyl-ammonium, betaine
• 英文别名: [(4aS)-3-carbamoyl-7t-((S)-7-chloro-4-hydroxy-1-methyl-3-oxo-phthalan-1-yl)-2,4a-dihydroxy-4,5-dioxo-(4ar,8ac)-1,4,4a,5,6,7,8,8a-octahydro-[1c]naphthyl]-trimethyl-ammonium, betaine；7-Chlor-methyl-isotetracyclinium-betain；[(4aS)-3-Carbamoyl-7t-((S)-7-chlor-4-hydroxy-1-methyl-3-oxo-phthalan-1-yl)-2,4a-dihydroxy-4,5-dioxo-(4ar,8ac)-1,4,4a,5,6,7,8,8a-octahydro-[1c]naphthyl]-trimethyl-ammonium,Betain
• CAS: 114619-51-1
• 化学式: C₂₃H₂₅ClN₂O₈
• 分子量: 492.913
• InChiKey: UDZAAMYEAXDDFP-NYPLPCLZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.49
• 重原子数：
  34.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  167.05
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 sodium acetate 作用下， 生成 [(4aS)-3-carbamoyl-7t-((S)-7-chloro-4-hydroxy-1-methyl-3-oxo-phthalan-1-yl)-2,4a-dihydroxy-4,5-dioxo-(4ar,8ac)-1,4,4a,5,6,7,8,8a-octahydro-[1c]naphthyl]-trimethyl-ammonium, betaine
  参考文献：
  名称：

  Chemistry of the Tetracycline Antibiotics.¹ I. Quaternary Derivatives

  摘要：

  DOI：

  10.1021/ja01540a036