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Colistin sulfate

CAT: 0926-AC20542-01Size: 0.1 KgDry Ice: NoHazardous: No
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CAS Number
1264-72-8
Synonyms
Polymyxin E
MDL Number
MFCD00146495
Smiles
CCC (C) CCCC (=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] (CCN) NC (=O) [C@H] (CCN) NC (=O) [C@H] (CC (C) C) NC (=O) [C@@H] (CC (C) C) NC (=O) [C@H] (CCN) NC1=O) [C@@H] (C) O.OS (=O) (=O) O
Molecular Formula
C53H102N16O17S
Molecular Weight
1,266.73 g/mol
Controlled
No

Chemical Information

Colistin Sulfate

Colistin Sulfate is cyclic polypeptide antibiotic from Bacillus colistinus. It is composed of Polymyxins E1 and E2 (or Colistins A, B, and C) which act as detergents on cell membranes. Colistin is less toxic than Polymyxin B, but otherwise similar; the methanesulfonate is used orally. (Medical Dictionary Online)

CAS Number1264-72-8
PubChem CID71457944
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)-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-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide;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-hydroxybutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide;sulfuric acid
Molecular FormulaC105H206N32O32S2
Molecular Weight2493.1
Topological Polar Surface Area1110
Hydrogen Bond Donor Count40
Hydrogen Bond Acceptor Count44
Rotatable Bond Count59
Heavy Atom Count171
Formal Charge0
Complexity4040
SMILES
CCC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](CN[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)[C@@H](C)O.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[C@@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)CCCCC(C)C)O.OS(=O)(=O)O.OS(=O)(=O)O
InChI
InChI=1S/C53H102N16O12.C52H100N16O12.2H2O4S/c1-9-31(6)12-10-11-13-43(72)61-35(15-21-55)46(74)68-42(32(7)70)28-60-34(14-20-54)45(73)65-39-19-25-59-53(81)44(33(8)71)69-50(78)38(18-24-58)63-47(75)36(16-22-56)64-51(79)40(26-29(2)3)67-52(80)41(27-30(4)5)66-48(76)37(17-23-57)62-49(39)77;1-28(2)11-9-10-12-42(71)60-34(14-20-54)45(73)67-41(31(7)69)27-59-33(13-19-53)44(72)64-38-18-24-58-52(80)43(32(8)70)68-49(77)37(17-23-57)62-46(74)35(15-21-55)63-50(78)39(25-29(3)4)66-51(79)40(26-30(5)6)65-47(75)36(16-22-56)61-48(38)76;2*1-5(2,3)4/h29-42,44,60,70-71H,9-28,54-58H2,1-8H3,(H,59,81)(H,61,72)(H,62,77)(H,63,75)(H,64,79)(H,65,73)(H,66,76)(H,67,80)(H,68,74)(H,69,78);28-41,43,59,69-70H,9-27,53-57H2,1-8H3,(H,58,80)(H,60,71)(H,61,76)(H,62,74)(H,63,78)(H,64,72)(H,65,75)(H,66,79)(H,67,73)(H,68,77);2*(H2,1,2,3,4)/t31?,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,44+;31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,41+,43+;;/m11../s1
InChIKey
ZESIAEVDVPWEKB-ORCFLVBFSA-N
Chemical Structure
2D Structure
2D structure of Colistin Sulfate
CAS: 1264-72-8
CID: 71457944
Formula: C105H206N32O32S2
MW: 2493.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2493.1
Hydrogen Bond Donor Count40
Hydrogen Bond Acceptor Count44
Rotatable Bond Count59
Exact Mass2492.4950897
Monoisotopic Mass2491.4917349
Topological Polar Surface Area1110 Ų
Heavy Atom Count171
Formal Charge0
Complexity4040
Isotope Atom Count0
Defined Atom Stereocenter Count24
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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