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Polymyxin B1 Sulfate

CAT: 1299-RM-P120201-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P120201-01Size:10 mg
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CAS Number
4135-11-9
Synonyms
(S) -N- ((S) -4-amino-1- (((2S,3R) -1- (((S) -4-amino-1-oxo-1- (((3S,6S,9S,12S,15R,18S,21S) -6,9,18-tris (2-aminoethyl) -15-benzyl-3- ((R) -1-hydroxyethyl) -12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl) amino) butan-2-yl) amino) -3-hydroxy-1-oxobutan-2-yl) amino) -1-oxobutan-2-yl) -6-methyloctanamide
Molecular Formula
C56H98N16O13
Molecular Weight
1203.5
Target Alternative Name
Polymyxin
Product Name Synonym
(S) -N- ((S) -4-amino-1- (((2S,3R) -1- (((S) -4-amino-1-oxo-1- (((3S,6S,9S,12S,15R,18S,21S) -6,9,18-tris (2-aminoethyl) -15-benzyl-3- ((R) -1-hydroxyethyl) -12-isobutyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptaazacyclotricosan-21-yl) amino) butan-2-yl) amino) -3-hydroxy-1-oxobutan-2-yl) amino) -1-oxobutan-2-yl) -6-methyloctanamide

Chemical Information

Polymyxin B1

Polymyxin B1 is a polypeptide obtained from Bacillus polymyxa strains with antimicrobial activity. Polymyxin B1 exerts its antimicrobial effect through its cationic detergent action on cell membranes. Specifically, this antibiotic binds to the negatively charged site in the lipopolysaccharide layer of the bacterial cell membrane via electrostatic affinity with the positively charged amino groups in the cyclic peptide portion. Subsequently, the fatty acid portion of polymyxin B1 dissolves in the hydrophobic region of the bacterial cell membrane. This results in an alteration in cell membrane structure, disruption of cell wall integrity and an increase in permeability for water and molecules. This will eventually lead to bacterial cell death.

CAS Number4135-11-9
PubChem CID11228650
IUPAC Name(6S)-N-[(2S)-4-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-oxo-1-[[(3S,6S,9S,12S,15R,18S,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
CC[C@H](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-/m0/s1
InChIKey
WQVJHHACXVLGBL-CTMZAJDNSA-N
Chemical Structure
2D Structure
2D structure of Polymyxin B1
CAS: 4135-11-9
CID: 11228650
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 Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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51R-U547007Polymyxin B Sulfate
HY-A0248CPolymyxin B2 (Sulfate)
HY-A0248-01Polymyxin B (Sulfate)
sc-476286DPolymyxin B1 Sulfate
T83904-01Polymyxin E2 sulfate
T83903-01Polymyxin B2 sulfate
T83902-01Polymyxin E1 sulfate

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