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Polymyxin B

CAT: 1410-M37208-01Size: 1 EachDry Ice: NoHazardous: No
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Description
Polymyxin B, an antibiotic, combats Gram-negative infections through high-affinity binding to the bacterial wall's lipopolysaccharides (LPS), neutralizing endotoxin effects and inducing bacterial cell death by enhancing permeability. It is utilized in endotoxemia research .
CAS Number
1404-26-8
Stability
≥ 2 years
Purity
>98% (HPLC)
Molecular Formula
——
Notes
Research use only, not for human use.
Receptor
Others

Chemical Information

Polymyxin B

Polymyxin B was discovered in the 1940s. They are basic polypeptides of about eight amino acids and have cationic detergent action on cell membranes. Polymyxin B is used for infections with gram-negative organisms, but may be neurotoxic and nephrotoxic. All gram-positive bacteria, fungi, and the gram-negative cocci, are resistant. It is appropriate for treatment of infections of the urinary tract, meninges, and blood stream, caused by susceptible strains of Pseudomonas aeruginosa. Polymyxin B has a narrow therapeutic index and so its use is limited and unlikely to be used first line.

CAS Number1404-26-8
PubChem CID49800004
IUPAC NameN-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-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-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
Molecular FormulaC56H98N16O13
Molecular Weight1203.5
XLogP-2.5
Topological Polar Surface Area491
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count18
Rotatable Bond Count29
Heavy Atom Count85
Formal Charge0
Complexity2150
SMILES
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](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@@H](C)O
InChI
InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32?,33-,34-,36+,37+,38-,39+,40+,41+,42+,43-,45+,46+/m1/s1
InChIKey
WQVJHHACXVLGBL-BPJDFBQWSA-N
Chemical Structure
2D Structure
2D structure of Polymyxin B
CAS: 1404-26-8
CID: 49800004
Formula: C56H98N16O13
MW: 1203.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1203.5
XLogP3-2.5
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count18
Rotatable Bond Count29
Exact Mass1202.74992724
Monoisotopic Mass1202.74992724
Topological Polar Surface Area491 Ų
Heavy Atom Count85
Formal Charge0
Complexity2150
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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