CAS: 79411-15-7; 9-Amino-23-[1,2-Dihydroxy-2-(4-Hydroxyphenyl)Ethyl]-2,11,12,15-Tetrahydroxy-6,20-Bis(1-Hydroxyethyl)-16-Methylhexadecahydro-1H-Dipyrrolo[2,1-C:2',1'-L][1,4,7,10,13,16]Hexaazacyclohenicosine-5,8,14,19,22,25(9H,25Ah)-Hexone

• 英文名称9-Amino-23-[1,2-Dihydroxy-2-(4-Hydroxyphenyl)Ethyl]-2,11,12,15-Tetrahydroxy-6,20-Bis(1-Hydroxyethyl)-16-Methylhexadecahydro-1H-Dipyrrolo[2,1-C:2',1'-L][1,4,7,10,13,16]Hexaazacyclohenicosine-5,8,14,19,22,25(9H,25Ah)-Hexone
• 中文名称棘白菌素 B
• IUPAC名称18-amino-6-[1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis(1-hydroxyethyl)-26-methyl-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
• 其它别名1H-Dipyrrolo[2,1-c2',1'-l][1,4,7,10,13,16]hexaazacycloheneicosine,cyclic peptide deriv.
• CAS编号79411-15-7
• MFCD编号:MFCD01939342
• EINECS号:695-359-9
• 分子式:C34H51N7O15
• 分子量:797.81
• 产品CID: 1788594
• 产品分类医药中间体 → 原料药中间体

• 相似结构搜索
• InChIKey: BLKJKIJFNJAQIZ-UHFFFAOYSA-N
• BLKJKIJFNJAQIZ-DVQJIADUNA-N…
• 计算化学: 氢键受体数16.0氢键供体数14.0可旋转键数5.0

物理性质

• 熔点>190°C (分解)
• 沸点1330.8±65.0 °C at 760 mmHg
• 闪点758.6±34.3 °C
• 密度1.6±0.1 g/cm3
• pKa:9.86±0.26(预测)
• PSA:379.07
• LogP:-10.63
• 折射率1.690
• 蒸汽压0.0±0.3 mmHg at 25°C
• 溶解性DMSO (Slightly), Methanol (Slightly)
• 外观形态白色至类白色固体
• 储存条件防潮, -20°C 冰箱, 在惰性气其中

MSDS等安全信息

• GHS象形图
• GHS符号GHS07;
  注释: Exclamation mark
• 危险类别急性毒性 类别4(经口)
• 警示词Warning(警告)
• 危险描述H302 |吞咽有害.
• 防范说明P264-P270-P301+P312-P330-P501
• 危险品标志Xi

欧盟法规

合成工艺路线路线简述

• 54651-05-7 = 79411-15-7 [标题:Reaction Conditions
  标题:Synthesis And Antifungal Evaluation Of Pentyloxyl-Diphenylisoxazoloyl Pneumocandins And Echinocandins
  作者:Singh,Sheo B.; Herath,Kithsiri; Kahn,Jennifer Nielsen; Mann,Paul; Abruzzo,George; Et Al
  参考文献:Bioorganic & Medicinal Chemistry Letters 日期:2013 卷标:23(11) 页码:3253-3256]
  
  54651-05-7 = 79411-15-7
  反应条件:1.1 Reagents: Dimethyl Sulfoxide Catalysts: Echinocandin B Deacylase Solvents: Ethanol,Water; 5 H,Ph 6.8,30 °C1.2 Reagents: Methanol
  标题:Efficient Bioconversion Of Echinocandin B To Its Nucleus By Overexpression Of Deacylase Genes In Different Host Strains
  作者:Shao,Lei; Li,Jian; Liu,Aijuan; Chang,Qing; Lin,Huimin; Et Al
  参考文献:Applied And Environmental Microbiology 日期:2013 卷标:79(4) 页码:1126-1133]
  
  54651-05-7 = 79411-15-7
  反应条件:1.1 Solvents: Methanol,Water; 72 H,Ph 6.5,30 °C
  标题:Optimization Of Microbial Transformation Process Of Echinocandin B
  作者:Yin,Tengfei; Chen,Shaoxin
  参考文献:Zhongguo Yiyao Gongye Zazhi 日期:2012 卷标:43(5) 页码:333-336

海关参考信息

• 2902600000-乙苯
  2905122000-异丙醇
  2905310000-1,2-乙二醇
  2905320000-1,2-丙二醇
• 💡 提示：海关信息按照顺序优先匹配，如需确认的海关信息，请参考相关资料。
• 详情请参考：📖 海关编码查询和海关进出口税则

其他信息查阅

• ➥ 象形图和危险代码
• ➥ 防范代码详解
• ➥ 危险代码说明
• ➥ Globally Harmonized System
• ➥ REACH监管