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Polymyxin B2

CAT: 1410-M37965-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:1410-M37965-02Size:5 mg
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Description
Polymyxin B2 is a polypeptide antibiotic that has antibacterial activity, particularly against gram-negative bacteria.
CAS Number
34503-87-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
1189.45
Molecular Formula
C55H96N16O13
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

Polymyxin B2

Polymyxin B2 is a polymyxin.

CAS Number34503-87-2
PubChem CID11982455
IUPAC NameN-[(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-methylheptanamide
Molecular FormulaC55H96N16O13
Molecular Weight1189.5
XLogP-3
Topological Polar Surface Area491
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count18
Rotatable Bond Count28
Heavy Atom Count84
Formal Charge0
Complexity2140
SMILES
C[C@H]([C@H]1C(=O)NCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCN)CCN)CC(C)C)CC2=CC=CC=C2)CCN)NC(=O)[C@H](CCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)O
InChI
InChI=1S/C55H96N16O13/c1-30(2)12-10-11-15-43(74)62-35(16-22-56)50(79)71-45(33(6)73)55(84)67-38(19-25-59)47(76)66-40-21-27-61-54(83)44(32(5)72)70-51(80)39(20-26-60)64-46(75)36(17-23-57)65-52(81)41(28-31(3)4)68-53(82)42(29-34-13-8-7-9-14-34)69-48(77)37(18-24-58)63-49(40)78/h7-9,13-14,30-33,35-42,44-45,72-73H,10-12,15-29,56-60H2,1-6H3,(H,61,83)(H,62,74)(H,63,78)(H,64,75)(H,65,81)(H,66,76)(H,67,84)(H,68,82)(H,69,77)(H,70,80)(H,71,79)/t32-,33-,35+,36+,37+,38+,39+,40+,41+,42-,44+,45+/m1/s1
InChIKey
SGPYLFWAQBAXCZ-RUDZPDEXSA-N
Chemical Structure
2D Structure
2D structure of Polymyxin B2
CAS: 34503-87-2
CID: 11982455
Formula: C55H96N16O13
MW: 1189.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1189.5
XLogP3-3
Hydrogen Bond Donor Count18
Hydrogen Bond Acceptor Count18
Rotatable Bond Count28
Exact Mass1188.73427718
Monoisotopic Mass1188.73427718
Topological Polar Surface Area491 Ų
Heavy Atom Count84
Formal Charge0
Complexity2140
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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