2-[2-[[16-Hydroxy-7,14-dimethyl-25-oxo-33-[2-(2-sulfoethoxy)ethylcarbamoyl]-36-azaundecacyclo[22.16.2.22,5.16,15.03,20.04,17.08,13.021,41.027,37.030,35.038,42]pentatetraconta-1(40),2(45),3(20),4(17),5(44),6,8(13),9,11,18,21(41),22,24(42),30(35),31,33,36,38-octadecaene-11-carbonyl]amino]ethoxy]ethanesulfonic acid

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物
• 英文名称: 2-[2-[[16-Hydroxy-7,14-dimethyl-25-oxo-33-[2-(2-sulfoethoxy)ethylcarbamoyl]-36-azaundecacyclo[22.16.2.22,5.16,15.03,20.04,17.08,13.021,41.027,37.030,35.038,42]pentatetraconta-1(40),2(45),3(20),4(17),5(44),6,8(13),9,11,18,21(41),22,24(42),30(35),31,33,36,38-octadecaene-11-carbonyl]amino]ethoxy]ethanesulfonic acid
• 英文别名: 2-[2-[[16-hydroxy-7,14-dimethyl-25-oxo-33-[2-(2-sulfoethoxy)ethylcarbamoyl]-36-azaundecacyclo[22.16.2.22,5.16,15.03,20.04,17.08,13.021,41.027,37.030,35.038,42]pentatetraconta-1(40),2(45),3(20),4(17),5(44),6,8(13),9,11,18,21(41),22,24(42),30(35),31,33,36,38-octadecaene-11-carbonyl]amino]ethoxy]ethanesulfonic acid
• 化学式: C₅₆H₅₃N₃O₁₂S₂
• 分子量: 1024.2
• InChiKey: MXKAGILEDWXDBS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  73
• 可旋转键数：
  14
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  252
• 氢给体数：
  5
• 氢受体数：
  13