Polymyxin E2 sulfate

CAT: 0926-HAA23948-01Size: 1 mgDry Ice: NoHazardous: No

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CAT#:0926-HAA23948-01Size:1 mg

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CAS Number

7239-48-7

Smiles

CC (C) CCCCC (=O) NC (CCN) C (=O) NC (C (C) O) C (=O) NC (CCN) C (=O) NC1CCNC (=O) C (NC (=O) C (NC (=O) C (NC (=O) C (NC (=O) C (NC (=O) C (NC1=O) CCN) CC (C) C) CC (C) C) CCN) CCN) C (C) O

Molecular Formula

C52H98N16O13

Molecular Weight

1,155.4 g/mol

Controlled

Chemical Information

Colistin B

Colistin B is a peptide antibiotic and a polymyxin.

CAS Number	7239-48-7
PubChem CID	25138298
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)-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-methylheptanamide
Molecular Formula	C52H98N16O13
Molecular Weight	1155.4
XLogP	-3.3
Topological Polar Surface Area	491
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	28
Heavy Atom Count	81
Formal Charge	0
Complexity	2050

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)CC(C)C)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/C52H98N16O13/c1-27(2)11-9-10-12-40(71)59-32(13-19-53)47(76)68-42(31(8)70)52(81)64-35(16-22-56)44(73)63-37-18-24-58-51(80)41(30(7)69)67-48(77)36(17-23-57)61-43(72)33(14-20-54)62-49(78)38(25-28(3)4)66-50(79)39(26-29(5)6)65-45(74)34(15-21-55)60-46(37)75/h27-39,41-42,69-70H,9-26,53-57H2,1-8H3,(H,58,80)(H,59,71)(H,60,75)(H,61,72)(H,62,78)(H,63,73)(H,64,81)(H,65,74)(H,66,79)(H,67,77)(H,68,76)/t30-,31-,32+,33+,34+,35+,36+,37+,38+,39-,41+,42+/m1/s1

InChIKey

KNIWPHSUTGNZST-SSWRVQTPSA-N

Chemical Structure

2D Structure

CAS: 7239-48-7

CID: 25138298

Formula: C52H98N16O13

MW: 1155.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1155.4
XLogP3	-3.3
Hydrogen Bond Donor Count	18
Hydrogen Bond Acceptor Count	18
Rotatable Bond Count	28
Exact Mass	1154.74992724
Monoisotopic Mass	1154.74992724
Topological Polar Surface Area	491 Å²
Heavy Atom Count	81
Formal Charge	0
Complexity	2050
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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VND17542-01	Polymyxin B nonapeptide TFA
UEA41796-01	Licoricesaponin E2
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Alternative Products

Catalog	Name
HY-A0248C	Polymyxin B2 (Sulfate)
2496-25	Polymyxin B sulfate
HY-A0248-01	Polymyxin B (Sulfate)
sc-476286D	Polymyxin B1 Sulfate
T83904-01	Polymyxin E2 sulfate
T83903-01	Polymyxin B2 sulfate
RM-P120206-01	Polymyxin B6 Sulfate
T83902-01	Polymyxin E1 sulfate

Polymyxin E2 sulfate

Chemical Information

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