Name: Polymyxin B Sulfate
Rating: 5 (10 reviews)

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HIT ID:HIT212083255
Cas No:1405-20-5
常用名:Polymyxin B Sulfate
别名:硫酸多粘菌素B, 硫酸多粘菌素 B, Poly-RX, Polymyxin B sulphate, Polymyxin B sulfate (1404-26-8 free base), PMB, Aerosporin
别名:硫酸多粘菌素B, 硫酸多粘菌素 B, Poly-RX, Polymyxin B sulphate, Polymyxin B sulfate (1404-26-8 free base), PMB, Aerosporin
IUPAC:N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methyloctanamide; sulfuric acid
IUPAC:N-[(1S)-3-amino-1-{[(1S,2R)-1-{[(1S)-3-amino-1-{[(3S,6S,9S,12S,15R,18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}propyl]-6-methyloctanamide; sulfuric acid
InChI key:HFMDLUQUEXNBOP-OLYKAHIFSA-N

分子式:C56H100N16O17S
分子量:1301.57
氢键供体数 (HBD):18
氢键受体数 (HBA):18
LogP:-3.663
SMILES:OS(O)(=O)=O.CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O
SMILES:OS(O)(=O)=O.CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCN)NC1=O)[C@@H](C)O

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