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HIT218698082
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HIT218698082
  • HIT ID:HIT218698082
  • Cas No:1203586-72-4
  • Common Name:(3S,9S,12S,15S,18S,24R,29R,32S,37aS)-29-amino-15-(4-aminobutyl)-32-(carbamoylmethyl)-18-(2-carboxyethyl)-12-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19,22,30,33-decaoxo-tetracosahydro-2H-pyrrolo[2,1-b1]1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontane-24-carboxylic acid
    Common Name:(3S,9S,12S,15S,18S,24R,29R,32S,37aS)-29-amino-15-(4-aminobutyl)-32-(carbamoylmethyl)-18-(2-carboxyethyl)-12-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19,22,30,33-decaoxo-tetracosahydro-2H-pyrrolo[2,1-b1]1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontane-24-carboxylic acid
  • IUPAC:(3S,9S,12S,15S,18S,24R,29R,32S,37aS)-29-amino-15-(4-aminobutyl)-32-(carbamoylmethyl)-18-(2-carboxyethyl)-12-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19,22,30,33-decaoxo-tetratriacontahydro-1H-pyrrolo[2,1-b1]1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontane-24-carboxylic acid
    IUPAC:(3S,9S,12S,15S,18S,24R,29R,32S,37aS)-29-amino-15-(4-aminobutyl)-32-(carbamoylmethyl)-18-(2-carboxyethyl)-12-[(1R)-1-hydroxyethyl]-9-[(4-hydroxyphenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1,4,7,10,13,16,19,22,30,33-decaoxo-tetratriacontahydro-1H-pyrrolo[2,1-b1]1,2-dithia-5,8,11,14,17,20,23,26,29,32-decaazacyclopentatriacontane-24-carboxylic acid
  • InChI key:JLBMMJHZUYBFGX-ZHTCEXBHSA-N
  • Molecular Formula:C48H73N13O17S3
  • Molecular Weight:1200.37
  • Hydrogen Bond Donor (HBD):
  • Hydrogen Bond Acceptor (HBA):
  • LogP:
  • SMILES:CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O)[C@@H](C)O)C(O)=O
    SMILES:CSCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC1=O)[C@@H](C)O)C(O)=O
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