Conjugate base of isopenicillin N.

Identification

IUPAC Names

6beta-[(5S)-5-ammonio-5-carboxylatopentanamido]-2,2-dimethylpenam-3alpha-carboxylate

Molecular Formula
C14H20N3O6S
Mass
358.39000
Monoisotopic Mass
358.10783
Charge
-1
InChI
InChI=1S/C14H21N3O6S/c1-14(2)9(13(22)23)17-10(19)8(11(17)24-14)16-7(18)5-3-4-6(15)12(20)21/h6,8-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,20,21)(H,22,23)/p-1/t6-,8+,9-,11+/m0/s1
InChIKey
MIFYHUACUWQUKT-GTQWGBSQSA-M
SMILES
[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)CCC[C@H]([NH3+])C([O-])=O)C([O-])=O
Synonyms

(2S,5R,6R)-6-{[(5S)-5-ammonio-5-carboxylatopentanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

isopenicillin N

isopenicillin N anion

Species