SODIUM [6R-[6A,7ß(Z)]]-3-[[(AMINOCARBONYL)OXY]METHYL]-7-[2-FURYL(METHOXYIMINO)ACETAMIDO]-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 JFPVXVDWJQMJEE-IZRZKJBUSA-N
Smiles [Na+].CON=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C([O-])=O)COC(N)=O)c3occc3
InChI
InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H16N4O8S1
Molecular Weight 424.07
AlogP 0.72
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 178.24
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 56238-63-2
NORMAN SUSDAT
CONTENTS