19-hydroxybaccatin III | 78432-78-7

• 物质功能分类: 天然产物 - 萜类
• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 19-hydroxybaccatin III
• 英文别名: [(1S,2S,3R,4S,7R,9S,10R,12R,15S)-4,12-diacetyloxy-1,9,15-trihydroxy-10-(hydroxymethyl)-14,17,17-trimethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
• CAS: 78432-78-7
• 化学式: C₃₁H₃₈O₁₂
• 分子量: 602.636
• InChiKey: SYDMVWLQJZBPIU-VHLOTGQHSA-N

物化性质

• 熔点：
  173-175 °C(Solv: ethanol (64-17-5))
• 沸点：
  752.1±60.0 °C(Predicted)
• 密度：
  1.43±0.1 g/cm3(Predicted)
• 溶解度：
  可溶于丙酮（轻微）、氯仿（轻微）、DMSO（轻微）、甲醇（轻微）

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  43
• 可旋转键数：
  8
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  186
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  19-hydroxybaccatin III 在 manganese(IV) oxide 作用下， 以 二氯甲烷 为溶剂， 生成 19-hydroxy-13-oxobaccatin III
  参考文献：
  名称：

  TAXOL AND ITS RELATED TAXOIDS FROM THE NEEDLES OF TAXUS SUMATRANA

  摘要：

  Through bioassay-guided separation of the chemical constituents of the needles of Taxus sumatrana, taxol (1), cephalomannine (2), and a new taxoid 19-hydroxy-13-oxobaccatin III (8) have been isolated together with 7-epi-10-deacetyltaxol (3), 7-epi-10-deacetylcephalomannine (4), baccatin III (5), 19-hydroxybaccatin III (6), and 10-deacetyl-13-oxobaccatin III (7). The chemical structure of 8 has been elucidated on the bases of its chemical and physicochemical properties.

  DOI：

  10.1248/cpb.43.365

文献信息

• TAXOL AND ITS RELATED TAXOIDS FROM THE NEEDLES OF TAXUS SUMATRANA
  作者：Isao KITAGAWA、Taifo MAHMUD、Motomasa KOBAYASHI、ROEMANTYO、Hirotaka SHIBUYA

  DOI：10.1248/cpb.43.365

  日期：1995.2.15

  Through bioassay-guided separation of the chemical constituents of the needles of Taxus sumatrana, taxol (1), cephalomannine (2), and a new taxoid 19-hydroxy-13-oxobaccatin III (8) have been isolated together with 7-epi-10-deacetyltaxol (3), 7-epi-10-deacetylcephalomannine (4), baccatin III (5), 19-hydroxybaccatin III (6), and 10-deacetyl-13-oxobaccatin III (7). The chemical structure of 8 has been elucidated on the bases of its chemical and physicochemical properties.