[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate | 849213-20-3

• 英文名称: [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• CAS: 849213-20-3
• 化学式: C₄₁H₅₇NO₁₄
• 分子量: 787.902
• InChiKey: MKLZWZQIDOJSKF-XMUNZQKBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  56
• 可旋转键数：
  14
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  224
• 氢给体数：
  5
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate 在 甲醇 、 4-二甲氨基吡啶 、 sodium tetrahydroborate 、 N-甲基吗啉氧化物 、 sodium sulfate 、 三乙胺 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 为溶剂， 反应 50.75h， 生成 [(1R,2S,3S,5S,8S,9R,10S,11S,13R,16S)-8,16-diacetyloxy-9,11-dihydroxy-5-[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-3-(2-hydroxypropan-2-yl)-6,10-dimethyl-14-oxatetracyclo[8.6.0.03,7.013,16]hexadec-6-en-2-yl] benzoate
  参考文献：
  名称：

  WO2008/106621

  摘要：

  公开号：
• 作为产物：
  描述：

  10-脱乙酰基巴卡丁 III 在 palladium 10% on activated carbon 盐酸 、 4-二甲氨基吡啶 、 氢气 、 正己基锂 、 N,N'-二环己基碳二亚胺 作用下， 以 四氢呋喃 、 水 、 甲苯 为溶剂， 反应 68.0h， 生成 [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(3S)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
  参考文献：
  名称：

  Biologically Active Taxane Analogs and Methods of Treatment

  摘要：

  本申请涉及新的紫杉醇类似物，包括这种类似物的药物组合物以及包括这种组合物的治疗癌症的方法。根据本申请的化合物具有一般公式：其中R1和R2分别选自H、烷基、烯基或芳基；R3是羟基或OP1；R4是OH或R7COO；R7是烷基、烯基或芳基，R8和R9分别独立选自H、烷基或烯基。本申请的化合物可能特别是通过以标准紫杉醇作为起始化合物开始的过程形成的9,10-α,α-OH紫杉醇类似物。

  公开号：

  US20080207743A1

文献信息

• [EN] 9,10-alpha,alpha-OH-TAXANE ANALOGS AND METHODS FOR PRODUCTION THEREOF<br/>[FR] ANALOGUES DE 9,10-<supplemental>20050714</supplemental>US5635531ACHEN SHU-HUI [US]19970603XX
  申请人：TAPESTRY PHARMACEUTICALS INC

  公开号：WO2005030150A3

  公开（公告）日：2005-07-14
• WO2008/121476
  申请人：——

  公开号：——

  公开（公告）日：——
• 9, 10-Alpha, Alpha-OH-Taxane Analogs and Methods for Production Thereof
  申请人：ZYGMUNT Jan

  公开号：US20100324128A1

  公开（公告）日：2010-12-23

  The present invention relates to a method for the treatment of cancer in a cancer patient. In particular, the invention provides a method for the treatment comprising administering a taxane compound to a cancer patient, wherein the taxane compound is made by a process comprising treating a first compound represented by either Formula G′ or Formula M′: with a second compound of generalized formula R 8 R 9 C(OCH 3 ) 2 and an acid selected from the group consisting of camphor sulfonic acid (CSA), p-toluene sulfonic acid (PTSA), hydrochloric acid (HCl) and acetic acid (AcOH), wherein R 1 and R 2 are each selected from H, an alkyl group, an olefinic group, an aromatic group, an O-alkyl group, an O-olefinic group, or an O-aromatic group; R 7 is an alkyl group, an olefinic group, or an aromatic group; P 1 is a hydroxyl protecting group; P 5 is H or an acid labile protecting group at the 7-O position; R 8 is H, alkyl group, olefinic or aromatic group; and R 9 is: H, alkyl group, olefinic or aromatic or is as defined in the specification.
• 9, 10-ALPHA, ALPHA-OH-TAXANE ANALOGS AND METHOD FOR PRODUCTION THEREOF
  申请人：Tapestry Pharmaceuticals, Inc.

  公开号：US20160331718A1

  公开（公告）日：2016-11-17

  Provided herein are compounds, compositions containing the compounds, and methods for the treatment of cancer in a cancer patient. In particular, the compounds are made by a process comprising treating a first compound represented by either Formula G′ or Formula M′: with a second compound of generalized formula R 8 R 9 C(OCH 3 ) 2 and an acid selected from the group consisting of camphor sulfonic acid (CSA), p-toluene sulfonic acid (PTSA), hydrochloric acid (HCl) and acetic acid (AcOH), wherein R 1 and R 2 are each selected from H, an alkyl group, an olefinic group, an aromatic group, an O-alkyl group, an O-olefinic group, or an O-aromatic group; R 7 is an alkyl group, an olefinic group, or an aromatic group; P 1 is a hydroxyl protecting group; P 5 is H or an acid labile protecting group at the 7-O position; R 8 is H, alkyl group, olefinic or aromatic group; and R 9 is: H, alkyl group, olefinic or aromatic or is as defined in the specification.
• US7745650B2
  申请人：——

  公开号：US7745650B2

  公开（公告）日：2010-06-29