162808-62-0 (卡泊芬净,(10R,12S)-N-(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-(1R)-3-amino-1-hydroxypropyl-21-(2-aminoethyl)amino-6-(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl-11,20,25-trihydroxy-15-(1R)-1-hydroxyethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo22.3.0.0,9,13heptacosan-18-yl-10,12-dimethyltetradecanamide)

CAS号:
162808-62-0
中文名称:
卡泊芬净
英文名称:
(10R,12S)-N-(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-(1R)-3-amino-1-hydroxypropyl-21-(2-aminoethyl)amino-6-(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl-11,20,25-trihydroxy-15-(1R)-1-hydroxyethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo22.3.0.0,9,13heptacosan-18-yl-10,12-dimethyltetradecanamide
分子式:
C52H88N10O15
分子量:
1093.31313419342
简介:
卡泊芬净,是一种由Glarea Lozoyensis发酵产物合成而来的半合成脂肽 (棘白菌素,echinocandin)化合物。
卡泊芬净能抑制许多丝状真菌和酵母菌细胞壁的一种基本成份---β(1,3)-D-葡聚糖的合成,从而发挥抗真菌的作用。

卡泊芬净(162808-62-0)名称与标识符

名称

中文别名:
卡泊芬净;C.I.颜料红122;卡泊芬净caspofungin;卡铂芬净;卡泊芬净(自由基);卡泊芬净杂质;
英文别名:
Caspofungin;m991;POFUNGIN;PORFUNGIN;PneumocandinB0,1-[(4R,5S)-5-[(2-aminoethyl)amino]-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-(threo-3-hydroxy-L-ornithine)-;Aids058650;Aids-058650;CASPORFUNGIN;Caspofungine;Cancidas (tm);Caspofungin (Base);Caspofungin .CH3COOH;PneuMocandin B0,1-[(4R,5S)-5-[(2-aMinoethyl)aMino]-N2-(10,12-diMethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-;Caspofungin iMpurity;(10R,12S)-N-(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-(1R)-3-amino-1-hydroxypropyl-21-(2-aminoethyl)amino-6-(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl-11,20,25-trihydroxy-15-(1R)-1-hydroxyethyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo22.3.0.0,9,13heptacosan-18-yl-10,12-dimethyltetradecanamide;L 743,872;EN300-22853765;Tetradecanamide, N-((2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-((2-aminoethyl)amino)-20-((1R)-3-amino-1-hydroxypropyl)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)tetracosahydro-2,11,15-trihyd roxy-6-((1R)-1-hydroxyethyl)-5,8,14,19,22,25-hexaoxo-1H-dipyrrolo(2,1-c:2',1'-l)(1,4,7,10,13,16)hexaazacycloheneicosin-9-yl)-10,12-dimethyl-;1-((4R,5S)-5-((2-aminoethyl)amino)-N(2)-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine)-5-((3R)-3-hydroxy-L-ornithine)-pneumocandin B0;L-743872;CS-0009545;caspofunginum;J02AX04;UNII-F0XDI6ZL63;Caspofungin [INN:BAN];F0XDI6ZL63;L-743,872;SCHEMBL7903583;Q63413125;(4R,5S)-5-((2-aminoethyl)amino)-n2-(10,12-dimethyltetradecanoyl)-4-hydroxy-l-ornithyl-l-threonyl-trans-4-hydroxy-l-prolyl-(s)-4-hydroxy-4-(p-hydroxyphenyl)-l-threonyl-threo-3-hydroxy-l-ornithyl-trans-3-hydroxy-l-proline cyclic (1->6) disulfide;CASPOFUNGIN [EMA EPAR];(4R,5S)-5-((2-Aminoethyl)amino)-N(sup 2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide;HY-17006A;CASPOFUNGIN [WHO-DD];(4R,5S)-5-((2-aminoethyl)amino)-N(2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide;(10R,12S)-N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0,9,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide;CASPOFUNGIN [MI];Caspofungin [INN];DTXSID30873204;(10R,12S)-N-((2R,6S,9S,11R,12S,14aS,15S,20S,23S,25aS)-12-((2-aminoethyl)amino)-20-((1R)-3-amino-1-hydroxypropyl)-23-((1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl)-2,11,15-trihydroxy-6-((1R)-1-hydroxyethyl)-5,8,14,19,22,25-hexaoxotetracosahydro-1H-dipyrrolo(2,1-c:2',1'-l)(1,4,7,10,13,16)hexaazacyclohenicosin-9-yl)-10,12-dimethyltetradecanamide;CASPOFUNGIN [HSDB];162808-62-0;HSDB 7476;CASPOFUNGIN [VANDF];DTXCID60820701;Caspofungina;(10R,12S)-caspofungin;Cancidas;pneumocandin b0, 1-((4R,5S)-5-((2-aminoethyl)amino)-n2-((10R,12S)-10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-l-ornithine)-5-((3R)-3-hydroxy-l-ornithine)-;CHEBI:474180;Pneumocandin B0, 1-[(4R,5S)-5-[(2-aminoethyl)amino]-N2-[(10R,12S)-10,12-dimethyl-1-oxotetradecyl]-4-hydroxy-L-ornithine]-5-[(3R)-3-hydroxy-L-ornithine]-;DA-62083;CHEMBL1630575;MK 0991;L 743872;

标识符

MDL:
MFCD30541213
InChIKey:
JYIKNQVWKBUSNH-WVDDFWQHSA-N
Inchi:
1S/C52H88N10O15/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75)/t28-,29+,30+,33+,34-,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1
SMILES:
O[C@H]1CCN2C([C@H]([C@@H](CCN)O)NC([C@H]([C@@H]([C@H](C3C=CC(=CC=3)O)O)O)NC([C@@H]3C[C@H](CN3C([C@H]([C@@H](C)O)NC([C@H](C[C@H]([C@@H](NCCN)NC([C@@H]21)=O)O)NC(CCCCCCCC[C@@H](C)C[C@@H](C)CC)=O)=O)=O)O)=O)=O)=O

卡泊芬净(162808-62-0)物化性质

实验特性

  • LogP : 0.76120
  • PSA : 400.00000

计算特性

  • 精确分子量 : 1091.65000
  • 氢键供体数量 : 16
  • 氢键受体数量 : 25
  • 可旋转化学键数量 : 24
  • 同位素质量 : 1092.64306214g/mol
  • 重原子数量 : 77
  • 复杂度 : 1900
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 16
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 0.3
  • 拓扑分子极性表面积 : 412Ų

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