SODIUM [6R-[6?,7?(R*)]]-7-[(HYDROXYPHENYLACETYL)AMINO]-3-[[(1-METHYL-1H-TETRAZOL-5-YL)THIO]METHYL]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key OLVCFLKTBJRLHI-PVXIVEMSSA-N
Smiles [Na+].Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@@H](O)c4ccccc4)C3=O)C([O-])=O
InChI
InChI=1S/C18H18N6O5S2/c1-23-18(20-21-22-23)31-8-10-7-30-16-11(15(27)24(16)12(10)17(28)29)19-14(26)13(25)9-5-3-2-4-6-9/h2-6,11,13,16,25H,7-8H2,1H3,(H,19,26)(H,28,29)/t11-,13+,16-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18N6O5S2
Molecular Weight 462.08
AlogP 0.61
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 154.03
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 30034-03-8
NORMAN SUSDAT
CONTENTS