Chemical Compound

3-((1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-oxoethyl)-64-benzyl-22,67,88-tris((2S)-butan-2-yl)-49-(2-carboxyethyl)-28-(carboxymethyl)-73-((1R)-1-hydroxyethyl)-4,70-bis(hydroxymethyl)-34,76-bis((4-hydroxyphenyl)methyl)-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo(50.44.4.413,58.437,79.016,20.082,86)octahectan-7-yl)propanoic acid

返回搜索 申请报价
3-((1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-oxoethyl)-64-benzyl-22,67,88-tris((2S)-butan-2-yl)-49-(2-carboxyethyl)-28-(carboxymethyl)-73-((1R)-1-hydroxyethyl)-4,70-bis(hydroxymethyl)-34,76-bis((4-hydroxyphenyl)methyl)-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo(50.44.4.413,58.437,79.016,20.082,86)octahectan-7-yl)propanoic acid 结构式
Primary record

3-((1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-oxoethyl)-64-benzyl-22,67,88-tris((2S)-butan-2-yl)-49-(2-carboxyethyl)-28-(carboxymethyl)-73-((1R)-1-hydroxyethyl)-4,70-bis(hydroxymethyl)-34,76-bis((4-hydroxyphenyl)methyl)-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo(50.44.4.413,58.437,79.016,20.082,86)octahectan-7-yl)propanoic acid

库存
550 克
纯度
98.1 %

化合物标识与属性

PubChem CID
44593582
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]4CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@@H](C)O)CC5=CC=C(C=C5)O)NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)C(C)C)CC7=CNC8=CC=CC=C87)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N9CCC[C@H]9C(=O)N3)[C@@H](C)CC)CCCCN)CC(=O)O)CC1=CN=CN1)CC1=CC=C(C=C1)O)C(C)C)CCCCN)CC(=O)N)CCC(=O)O)NC(=O)[C@@H](NC2=O)CCCCN)CO)CCC(=O)O)CC(=O)N)CC1=CC=CC=C1
Canonical SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@@H]3NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]4CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc5ccccc5)NC1=O)C(=O)N[C@@H](CCCCN)C(=O)N4)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccc(O)cc1)NC3=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N2

名称与同义词

  • Circulin D
  • RefChem:126340
  • CHEMBL448022
  • SCHEMBL29508761
  • 3-((1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-oxoethyl)-64-benzyl-22,67,88-tris((2S)-butan-2-yl)-49-(2-carboxyethyl)-28-(carboxymethyl)-73-((1R)-1-hydroxyethyl)-4,70-bis(hydroxymethyl)-34,76-bis((4-hydroxyphenyl)methyl)-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo(50.44.4.413,58.437,79.016,20.082,86)octahectan-7-yl)propanoic acid
  • 3-[(1R,4S,7S,13R,16S,22S,25S,28S,31S,34S,37R,40S,43S,46S,49S,52R,55S,58R,61S,64S,67S,70S,73S,76S,79R,82S,88S,91S,94S)-25,43,55-tris(4-aminobutyl)-46,61-bis(2-amino-2-oxoethyl)-64-benzyl-22,67,88-tris[(2S)-butan-2-yl]-49-(2-carboxyethyl)-28-(carboxymethyl)-73-[(1R)-1-hydroxyethyl]-4,70-bis(hydroxymethyl)-34,76-bis[(4-hydroxyphenyl)methyl]-31-(1H-imidazol-5-ylmethyl)-91-(1H-indol-3-ylmethyl)-3,6,9,12,15,21,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,87,90,93,96-triacontaoxo-40,94-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,8,11,14,20,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,86,89,92,95-triacontazahexacyclo[50.44.4.413,58.437,79.016,20.082,86]octahectan-7-yl]propanoic acid