Simmondsin | 51771-52-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Simmondsin
• 英文别名: (2E)-2-[2-hydroxy-3,4-dimethoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexylidene]acetonitrile
• CAS: 51771-52-9
• 化学式: C₁₆H₂₅NO₉
• 分子量: 375.37
• InChiKey: KURSRHBVYUACKS-CLTKARDFSA-N

物化性质

• 熔点：
  95～100℃
• 物理描述：
  Solid

计算性质

• 辛醇/水分配系数(LogP)：
  -3.3
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  162
• 氢给体数：
  5
• 氢受体数：
  10

文献信息

• CHEMICAL DERIVATIVES AND METHODS FOR SYNTHESIZING AND COMPOUNDING CHEMICAL DERIVATIVES RELATED TO CAPSAICIN PALMITATE AND CAPSAICIN PRODRUGS
  申请人：Chorda Pharma, Inc.

  公开号：US20220168259A1

  公开（公告）日：2022-06-02

  Capsaicin compositions and methods for enhancing hydrophobicity of a molecule useful for pharmaceutical applications, including: (1) a prodrug using a linker such as a carbamate between capsaicin with other structures in order to optimize kinetic control of capsaicin cleavage; (2) a prodrug using a linker such as an unsaturated carboxylic ester between capsaicin with other structures in order to optimize kinetic control of capsaicin cleavage; (3) esters of long-chain fatty acids and capsaicin where hydroxyl groups provide handles for attachment of additional capsaicin molecules; and (4) the use of carboxylic acid diesters to increase overall hydrophobicity of two or more covalently-linked capsaicin molecules. Formulations of palmitated esters of capsaicin are also described, which are designed to enhance hydrophobicity of a molecule useful for pharmaceutical applications, for example to provide compounded mixtures designed to optimize analgesic efficacy.