(1S,2S,3R,4S,5R,8R,9S,10R,13S)-4-(acetoxy)-2-(benzoyloxy)-5,20-epoxy-1-hydroxy-9,10-{(1S)-2-[(2S)-2-hydroxymethylazetidino]ethylidenedioxy}tax-11-en-13-yl (2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-(2-pyridyl)propionate | 935669-98-0

• 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: (1S,2S,3R,4S,5R,8R,9S,10R,13S)-4-(acetoxy)-2-(benzoyloxy)-5,20-epoxy-1-hydroxy-9,10-{(1S)-2-[(2S)-2-hydroxymethylazetidino]ethylidenedioxy}tax-11-en-13-yl (2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-3-(2-pyridyl)propionate
• 英文别名: [(2R,4S,6S,7R,10R,13S,14R,15S,16S,18S)-13-acetyloxy-16-hydroxy-4-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-18-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoyl]oxy-7,19,20,20-tetramethyl-3,5,11-trioxapentacyclo[14.3.1.02,6.07,14.010,13]icos-1(19)-en-15-yl] benzoate
• CAS: 935669-98-0
• 化学式: C₄₈H₆₃N₃O₁₄
• 分子量: 906.04
• InChiKey: AMVUKLYGGUUXMW-ODTRRREZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  65
• 可旋转键数：
  16
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  222
• 氢给体数：
  4
• 氢受体数：
  16

文献信息

• Taxane Compound Having Azetidine Ring Structure
  申请人：Uoto Kouichi

  公开号：US20090186868A1

  公开（公告）日：2009-07-23

  A compound represented by the general formula (1) [X 1 and X 2 represent hydrogen atom, a halogen atom, hydroxyl group and the like, R 1 represents a phenyl group, R 2 represents an alkyl group, an alkenyl group, or an alkoxy group, R 3 represents hydrogen atom, a halogen atom, hydroxyl group, or an alkoxy group, R 4 represents hydrogen atom, or an alkyl group, Z 1 and Z 2 represent hydrogen atom, a halogen atom, hydroxyl group and the like, Z 3 represents cyano group, an alkyl group, an alkenyl group and the like, Z 4 represents an alkyl group, an alkenyl group, an alkynyl group and the like, and represents a single bond or a double bond], which shows high antitumor effect against cancer cells including drug resistant cells.

  一种化合物由通式（1）表示 [其中X1和X2代表氢原子、卤素原子、羟基等，R1代表苯基，R2代表烷基、烯基或烷氧基，R3代表氢原子、卤素原子、羟基或烷氧基，R4代表氢原子或烷基，Z1和Z2代表氢原子、卤素原子、羟基等，Z3代表氰基、烷基、烯基等，Z4代表烷基、烯基、炔基等，且表示单键或双键]，对包括耐药细胞在内的癌细胞具有高抗肿瘤效果。