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Substance Name: 5-Thia-1-azabicyclo(4.2.0)oct-2-enecarboxylic acid, 7-(((((6-(4-(((1-acetyl-4-hydroxy-2-pyrrolidinyl)carbonyl)amino)phenyl)-1,2-dihydro-2-oxo-3-pyridinyl)carbonyl)amino)phenylacetyl)amino)-3-((acetyloxy)methyl)-8-oxo-, monosodium salt, (6R-(6-alpha,7-beta(R*(2S*,4R*))))-
RN: 77004-29-6
InChIKey: VSWQNUVHNFOLLI-UHFFFAOYSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C37-H35-N6-O11-S.Na.5H2-O

Molecular Weight

  • 794.7705
 
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Names and Synonyms

  • 5-Thia-1-azabicyclo(4.2.0)oct-2-enecarboxylic acid, 7-(((((6-(4-(((1-acetyl-4-hydroxy-2-pyrrolidinyl)carbonyl)amino)phenyl)-1,2-dihydro-2-oxo-3-pyridinyl)carbonyl)amino)phenylacetyl)amino)-3-((acetyloxy)methyl)-8-oxo-, monosodium salt, (6R-(6-alpha,7-beta(R*(2S*,4R*))))-

Registry Numbers

CAS Registry Number

  • 77004-29-6

System Generated Number

  • 0077004296

Molecular Formulas

Molecular Formula

  • C37-H35-N6-O11-S.Na.5H2-O

Molecular Formula Fragments

  • C37-H35-N6-O11-S
  • COMPONENT
  • H2-O
  • Na

Structure Descriptors

InChI

1S/C37H36N6O11S.Na/c1-18(44)42-15-24(46)14-27(42)33(49)38-23-10-8-20(9-11-23)26-13-12-25(31(47)39-26)32(48)40-28(21-6-4-3-5-7-21)34(50)41-29-35(51)43-30(37(52)53)22(16-54-19(2)45)17-55-36(29)43;/h3-13,24,27-29,36,46H,14-17H2,1-2H3,(H,38,49)(H,39,47)(H,40,48)(H,41,50)(H,52,53);/q;+1/p-1

InChIKey

VSWQNUVHNFOLLI-UHFFFAOYSA-M

Smiles

CC(=O)N1CC(CC1C(=O)Nc2ccc(cc2)c3ccc(c(=O)[nH]3)C(=O)NC(c4ccccc4)C(=O)NC5C6N(C5=O)C(=C(CS6)COC(=O)C)C(=O)[O-])O.[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous > 2gm/kg (2000mg/kg)   Journal of Antibiotics. Vol. 34, Pg. 1157, 1981.