Polymyxin B2

CAT: 1596-AR-P29816-02Size: 100 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-P29816-02Size:100 Units

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CAS Number

34503-87-2

Synonyms

N-[ (S) -4-Amino-1-{[ (2S,3R) -1-{[ (S) -4-amino-1-oxo-1- ({ (3S,6S,9S,12S,15S,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-methylheptanamide

Molecular Formula

C55H96N16O13

Molecular Weight

1189.5

API Name

Polymyxin

Chemical Information

Polymyxin B2

Polymyxin B2 is a polymyxin.

CAS Number	34503-87-2
PubChem CID	11982455
IUPAC Name	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-methylheptanamide
Molecular Formula	C55H96N16O13
Molecular Weight	1189.5
XLogP	-3
Topological Polar Surface Area	491
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	28
Heavy Atom Count	84
Formal Charge	0
Complexity	2140

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

CAS: 34503-87-2

CID: 11982455

Formula: C55H96N16O13

MW: 1189.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1189.5
XLogP3	-3
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	28
Exact Mass	1188.73427718
Monoisotopic Mass	1188.73427718
Topological Polar Surface Area	491 Å²
Heavy Atom Count	84
Formal Charge	0
Complexity	2140
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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C3598-10	Polymyxin B1
HY-N15099	Polymyxin A2
TN10927-01	Polymyxin P1
T25972-01	Polymyxin D2
T78685	Polymyxin B
GTR19255646-01	Polymyxin D1
T25971	Polymyxin B2
HY-P2954	Polymyxin deacylase
TN10848-01	Polymyxin T1
GTR19254551-01	Polymyxin M

Polymyxin B2

Chemical Information

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