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Substance Name: Polymyxin E1, 1-de(N(sup 2)-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoic acid)-2-(N-(phenoxyacetyl)-L-threonine)-, hydrochloride
RN: 52396-34-6
InChIKey: OGENTKNDVXJIJV-UHFFFAOYSA-N

Molecular Formula

  • C48-H82-N14-O13.Cl-H

Molecular Weight

  • 1099.7217
 
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Names and Synonyms

Synonym

  • Phenoxyacetyl colistin nonapeptide hydrochloride

Systematic Name

  • Polymyxin E1, 1-de(N(sup 2)-(6-methyl-1-oxooctyl)-L-2,4-diaminobutanoic acid)-2-(N-(phenoxyacetyl)-L-threonine)-, hydrochloride

Registry Numbers

CAS Registry Number

  • 52396-34-6

System Generated Number

  • 0052396346

Molecular Formulas

Molecular Formula

  • C48-H82-N14-O13.Cl-H

Molecular Formula Fragments

  • C48-H82-N14-O13
  • Cl-H
  • COMPONENT

Structure Descriptors

InChI

1S/C48H82N14O13.ClH/c1-25(2)22-35-45(71)56-30(12-17-49)40(66)55-33(15-20-52)44(70)62-38(27(5)63)47(73)53-21-16-34(43(69)54-31(13-18-50)42(68)59-36(23-26(3)4)46(72)60-35)57-41(67)32(14-19-51)58-48(74)39(28(6)64)61-37(65)24-75-29-10-8-7-9-11-29;/h7-11,25-28,30-36,38-39,63-64H,12-24,49-52H2,1-6H3,(H,53,73)(H,54,69)(H,55,66)(H,56,71)(H,57,67)(H,58,74)(H,59,68)(H,60,72)(H,61,65)(H,62,70);1H

InChIKey

OGENTKNDVXJIJV-UHFFFAOYSA-N

Smiles

CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCC(C(=O)NC(C(=O)N1)CCN)NC(=O)C(CCN)NC(=O)C(C(C)O)NC(=O)COc2ccccc2)C(C)O)CCN)CCN)CC(C)C.Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 35mg/kg (35mg/kg)   Agricultural and Biological Chemistry. Vol. 37, Pg. 2709, 1973.