sodium;[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-phenylmethoxyphenyl] sulfate | 583053-94-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: sodium;[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-phenylmethoxyphenyl] sulfate
• CAS: 583053-94-5
• 化学式: C₄₇H₆₅N₈O₂₀S*Na
• 分子量: 1117.13
• InChiKey: DLPCHHDBJFIBHM-XLBKRTDNSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -7.97
• 重原子数：
  77
• 可旋转键数：
  15
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  444
• 氢给体数：
  12
• 氢受体数：
  20

反应信息

• 作为反应物：
  描述：

  sodium;[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-phenylmethoxyphenyl] sulfate 在 盐酸 、 sodium tetrahydroborate 、 lithium hydroxide monohydrate 、 cobalt(II) chloride hexahydrate 、 palladium on activated charcoal 、 氢气 、 sodium cyanoborohydride 、 碳酸氢钠 、 甲基磺酰氯 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 水 、 溶剂黄146 、 N,N-二甲基甲酰胺 为溶剂， 生成 tert-butyl N-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-(1,3-dihydroxypropan-2-ylamino)-1-hydroxypropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-6-[(1R)-1-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]carbamate
  参考文献：
  名称：

  Synthesis and antifungal activity of ASP9726, a novel echinocandin with potent Aspergillus hyphal growth inhibition

  摘要：

  The synthesis and antifungal activity of ASP9726, a novel echinocandin with potent Aspergillus hyphal growth inhibition and significantly improved MIC against Candida parapsilosis and echinocandin resistant-Candida is described. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.12.116
• 作为产物：
  描述：

  二碳酸二叔丁酯 在 sodium hydroxide 、 lithium hydroxide 作用下， 以 1,4-二氧六环 、 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 sodium;[5-[(2R)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-18-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-2-hydroxyethyl]-2-phenylmethoxyphenyl] sulfate
  参考文献：
  名称：

  Synthesis and antifungal activity of ASP9726, a novel echinocandin with potent Aspergillus hyphal growth inhibition

  摘要：

  The synthesis and antifungal activity of ASP9726, a novel echinocandin with potent Aspergillus hyphal growth inhibition and significantly improved MIC against Candida parapsilosis and echinocandin resistant-Candida is described. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.12.116

文献信息

• Synthesis and antifungal activity of ASP9726, a novel echinocandin with potent Aspergillus hyphal growth inhibition
  作者：Hiroshi Morikawa、Masaki Tomishima、Natsuko Kayakiri、Takanobu Araki、David Barrett、Souichirou Akamatsu、Satoru Matsumoto、Satoko Uchida、Toru Nakai、Shinobu Takeda、Katsuyuki Maki

  DOI：10.1016/j.bmcl.2013.12.116

  日期：2014.2

  The synthesis and antifungal activity of ASP9726, a novel echinocandin with potent Aspergillus hyphal growth inhibition and significantly improved MIC against Candida parapsilosis and echinocandin resistant-Candida is described. (C) 2014 Elsevier Ltd. All rights reserved.