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HIT214320509
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HIT214320509
  • HIT ID:HIT214320509
  • Cas No:103955-73-3
  • 常用名:Plipastatin B 1
  • IUPAC:(4S)-4-{[(1R)-4-amino-1-{[(4S,7R,10S,13S,22S,25R,28S)-4-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl]carbamoyl}-4-[(3R)-3-hydroxyhexadecanamido]butanoic acid
    IUPAC:(4S)-4-{[(1R)-4-amino-1-{[(4S,7R,10S,13S,22S,25R,28S)-4-[(2S)-butan-2-yl]-10-(2-carbamoylethyl)-22-(2-carboxyethyl)-25-[(1R)-1-hydroxyethyl]-7-[(4-hydroxyphenyl)methyl]-3,6,9,12,18,21,24,27-octaoxo-19-(propan-2-yl)-2-oxa-5,8,11,17,20,23,26-heptaazatricyclo[28.2.2.0^{13,17}]tetratriaconta-1(32),30,33-trien-28-yl]carbamoyl}butyl]carbamoyl}-4-[(3R)-3-hydroxyhexadecanamido]butanoic acid
  • InChI key:BBRYHXPVDSFBGT-WGLIZVNSSA-N
  • 分子式:C74H114N12O20
  • 分子量:1491.79
  • 氢键供体数 (HBD):
  • 氢键受体数 (HBA):
  • LogP:
  • SMILES:[H][C@@]12CCCN1C(=O)C(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@]([H])(NC(=O)[C@H](Cc1ccc(OC(=O)[C@@]([H])(NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(N)=O)NC2=O)[C@@H](C)CC)cc1)NC(=O)[C@@H](CCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H](C)O)C(C)C |@:106|
    SMILES:[H][C@@]12CCCN1C(=O)C(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@]([H])(NC(=O)[C@H](Cc1ccc(OC(=O)[C@@]([H])(NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCC(N)=O)NC2=O)[C@@H](C)CC)cc1)NC(=O)[C@@H](CCCN)NC(=O)[C@H](CCC(O)=O)NC(=O)C[C@H](O)CCCCCCCCCCCCC)[C@@H](C)O)C(C)C |@:106|
  • Plipastatin B 1 is a lipopeptide.
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