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Substance Name: 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,2-dihydro-6-(2-(4-methoxyphenyl)ethenyl)-2-oxo-3-pyridinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-,monosodium salt, (2S-(2-alpha,5-alpha,6-beta(S*)))-
RN: 96593-41-8
InChIKey: PUXBJNDYRBKLKG-ZTYMZOJBSA-M

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C31-H29-N4-O8-S.Na

Molecular Weight

  • 640.6461
 
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Names and Synonyms

  • 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-(((((1,2-dihydro-6-(2-(4-methoxyphenyl)ethenyl)-2-oxo-3-pyridinyl)carbonyl)amino)(4-hydroxyphenyl)acetyl)amino)-3,3-dimethyl-7-oxo-,monosodium salt, (2S-(2-alpha,5-alpha,6-beta(S*)))-

Registry Numbers

CAS Registry Number

  • 96593-41-8

System Generated Number

  • 0096593418

Molecular Formulas

Molecular Formula

  • C31-H29-N4-O8-S.Na

Molecular Formula Fragments

  • C31-H29-N4-O8-S
  • COMPONENT
  • Na

Structure Descriptors

InChI

1S/C31H30N4O8S.Na/c1-31(2)24(30(41)42)35-28(40)23(29(35)44-31)34-27(39)22(17-7-11-19(36)12-8-17)33-26(38)21-15-10-18(32-25(21)37)9-4-16-5-13-20(43-3)14-6-16;/h4-15,22-24,29,36H,1-3H3,(H,32,37)(H,33,38)(H,34,39)(H,41,42);/q;+1/p-1/b9-4+;/t22-,23+,24-,29+;/m0./s1

InChIKey

PUXBJNDYRBKLKG-ZTYMZOJBSA-M

Smiles

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@H](c3ccc(cc3)O)NC(=O)c4ccc([nH]c4=O)/C=C/c5ccc(cc5)OC)C(=O)[O-])C.[Na+]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 1450mg/kg (1450mg/kg)   Journal of Antibiotics. Vol. 38, Pg. 372, 1985.