methyl (1R,10S,12S,13R,21R,22S,23S,24S)-10-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-24-[(2S,4S,5S,6S)-4-hydroxy-5-[(2R,4R,5R,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate | 91887-45-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 蒽环类药物
• 英文名称: methyl (1R,10S,12S,13R,21R,22S,23S,24S)-10-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-24-[(2S,4S,5S,6S)-4-hydroxy-5-[(2R,4R,5R,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate
• CAS: 91887-45-5
• 化学式: C₆₂H₈₆N₂O₂₈
• 分子量: 1307.36
• InChiKey: QXLDARRRJMHKQI-XFRDDIESSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  92
• 可旋转键数：
  15
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.76
• 拓扑面积：
  401
• 氢给体数：
  8
• 氢受体数：
  29

反应信息

• 作为反应物：
  描述：

  methyl (1R,10S,12S,13R,21R,22S,23S,24S)-10-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-24-[(2S,4S,5S,6S)-4-hydroxy-5-[(2R,4R,5R,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate 生成 2,6-dideoxy-L-ribo-α-pyranose 、 L-decilonitrose 、 L-diginose
  参考文献：
  名称：

  The structure of arugomycin, a new anthracycline antibiotic part I. structural elucidation of degradation products, AG1, AG2 and AG3.

  摘要：

  DOI：

  10.1016/s0040-4039(01)90080-2
• 作为产物：
  描述：

  (E)-4-[(2S,3R,4S,6S)-6-[(2S,3R,4S,6S)-6-[(2S,3S,4S,6S)-6-[(2S,3R,4S,6R)-6-[[(1R,10S,12S,13R,21R,22S,23S,24S)-23-(dimethylamino)-4,8,12,22-tetrahydroxy-24-[(2R,4S,5S,6S)-4-hydroxy-5-[(2R,4R,5R,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-13-methoxycarbonyl-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-10-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-oxobut-2-enoic acid 、 溶剂黄146 生成 methyl (1R,10S,12S,13R,21R,22S,23S,24S)-10-[(2R,4S,5R,6S)-5-[(2S,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-23-(dimethylamino)-4,8,12,22-tetrahydroxy-24-[(2S,4S,5S,6S)-4-hydroxy-5-[(2R,4R,5R,6S)-5-[(2S,4S,5R,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,6-dimethyl-4-nitrooxan-2-yl]oxy-6-methyloxan-2-yl]oxy-1,12-dimethyl-6,17-dioxo-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-13-carboxylate
  参考文献：
  名称：

  KAWAI, HIROYUKI;HAYAKAWA, YOICHI;NAKAGAWA, MASAYA;FURIHATA, KAZUO;SETO, H+, J. ANTIBIOTICS, 40,(1987) N 9, 1273-1282

  摘要：

  DOI：

文献信息

• Studies on arugomycin, a new anthracycline antibiotic part II. structural elucidation of arugomycin
  作者：Hiroyuki Kawai、Yoichi Hayakawa、Masaya Nakagawa、Kazuo Furihata、Haruo Seto、Noboru Ōtake

  DOI：10.1016/s0040-4039(01)90081-4

  日期：——
• KAWAI, HIROYUKI;HAYAKAWA, YOICHI;NAKAGAWA, MASAYA;FURIHATA, KAZUO;SETO, H+, J. ANTIBIOTICS, 40,(1987) N 9, 1273-1282
  作者：KAWAI, HIROYUKI、HAYAKAWA, YOICHI、NAKAGAWA, MASAYA、FURIHATA, KAZUO、SETO, H+

  DOI：——

  日期：——
• The structure of arugomycin, a new anthracycline antibiotic part I. structural elucidation of degradation products, AG1, AG2 and AG3.
  作者：Hiroyuki Kawai、Yoichi Hayakawa、Masaya Nakagawa、Kazuo Furihata、Haruo Seto、Noboru Ōtake

  DOI：10.1016/s0040-4039(01)90080-2

  日期：——