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Polymyxin E1 sulfate

CAT: 0013-GTR19219822-02Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19219822-02Size:1 mg
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Description
Polymyxin E1 (Colistin A) is a cationic lipopeptide antibiotic originally isolated from Bacillus polymyxa. It is used in research for its potent in vitro activity against Gram-negative pathogens like Pseudomonas aeruginosa (MIC 2 μg/mL) and Escherichia coli (MIC 0.8 μg/mL), supporting studies in antimicrobial resistance and mechanism of action.
CAS Number
207990-63-4
Smiles
NCC[C@@H] (C (N[C@H]1CCNC ([C@@] ([C@H] (O) C) ([H]) NC ([C@@H] (NC ([C@@H] (NC ([C@@H] (NC ([C@H] (NC ([C@@H] (NC1=O) CCN) =O) CC (C) C) =O) CC (C) C) =O) CCN) =O) CCN) =O) =O) =O) NC ([C@H] ([C@H] (O) C) NC ([C@@H] (NC (CCCC[C@@H] (C) CC) =O) CCN) =O) =O.O=S (O) (O) =O
Molecular Formula
C53H100N16O13.XH2SO4
Molecular Weight
1169.50
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(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)-3-((R)-1-hydroxyethyl)-12,15-diisobutyl-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 sulfate
CAS Number207990-63-4
PubChem CID56598289
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)-3-[(1R)-1-hydroxyethyl]-12,15-bis(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;sulfuric acid
Molecular FormulaC53H102N16O17S
Molecular Weight1267.5
Topological Polar Surface Area574
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count22
Rotatable Bond Count29
Heavy Atom Count87
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)CC(C)C)CC(C)C)CCN)CCN)[C@@H](C)O.OS(=O)(=O)O
InChI
InChI=1S/C53H100N16O13.H2O4S/c1-9-30(6)12-10-11-13-41(72)60-33(14-20-54)48(77)69-43(32(8)71)53(82)65-36(17-23-57)45(74)64-38-19-25-59-52(81)42(31(7)70)68-49(78)37(18-24-58)62-44(73)34(15-21-55)63-50(79)39(26-28(2)3)67-51(80)40(27-29(4)5)66-46(75)35(16-22-56)61-47(38)76;1-5(2,3)4/h28-40,42-43,70-71H,9-27,54-58H2,1-8H3,(H,59,81)(H,60,72)(H,61,76)(H,62,73)(H,63,79)(H,64,74)(H,65,82)(H,66,75)(H,67,80)(H,68,78)(H,69,77);(H2,1,2,3,4)/t30-,31+,32+,33-,34-,35-,36-,37-,38-,39-,40+,42-,43-;/m0./s1
InChIKey
ZJIWRHLZXQPFAD-OQPNQKQZSA-N
Chemical Structure
2D Structure
2D structure of (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)-3-((R)-1-hydroxyethyl)-12,15-diisobutyl-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 sulfate
CAS: 207990-63-4
CID: 56598289
Formula: C53H102N16O17S
MW: 1267.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1267.5
Hydrogen Bond Donor Count20
Hydrogen Bond Acceptor Count22
Rotatable Bond Count29
Exact Mass1266.73295702
Monoisotopic Mass1266.73295702
Topological Polar Surface Area574 Ų
Heavy Atom Count87
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 Count2
Compound Is CanonicalizedYes

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