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Substance Name: Ibucillin sodium
RN: 196309-77-0
InChIKey: VSMOGLRYXNXRFI-JOTXYACXSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C21-H27-N2-O4-S.Na

Molecular Weight

  • 426.5103
 
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Names and Synonyms

Results Name

  • Ibucillin sodium

Synonyms

  • alpha-Methyl-4-(isobutyl) benzyl penicillin sodium
  • Ibucillin sodium

Systematic Name

  • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 3,3-dimethyl-6-((2-(4-(2-methylpropyl)phenyl)-1-oxopropyl)amino)-7-oxo-, monosodium salt, (2S-(2-alpha,5-alpha,6-beta))-(partial)-

Registry Numbers

CAS Registry Number

  • 196309-77-0

System Generated Number

  • 0196309770

Molecular Formulas

Molecular Formula

  • C21-H27-N2-O4-S.Na

Molecular Formula Fragments

  • C21-H27-N2-O4-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C21H28N2O4S.Na/c1-11(2)10-13-6-8-14(9-7-13)12(3)17(24)22-15-18(25)23-16(20(26)27)21(4,5)28-19(15)23;/h6-9,11-12,15-16,19H,10H2,1-5H3,(H,22,24)(H,26,27);/q;+1/p-1/t12?,15-,16+,19-;/m1./s1

InChIKey

VSMOGLRYXNXRFI-JOTXYACXSA-M

Smiles

CC(C)Cc1ccc(cc1)C(C)C(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)[O-].[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intramuscular 1379mg/kg (1379mg/kg)   Pharmaceutical Sciences. Vol. 3, Pg. 203, 1997.