U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry MIXED
Molecular Formula C19H19Cl2N3O6S
Molecular Weight 488.342
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PENICILLOIC ACIDS OF DICLOXACILLIN

SMILES

CC1=C(C(=O)NC(C2N[C@@H](C(O)=O)C(C)(C)S2)C(O)=O)C(=NO1)C3=C(Cl)C=CC=C3Cl

InChI

InChIKey=BPQOXRMAVQEJBH-BBBYJDLNSA-N
InChI=1S/C19H19Cl2N3O6S/c1-7-10(12(24-30-7)11-8(20)5-4-6-9(11)21)15(25)22-13(17(26)27)16-23-14(18(28)29)19(2,3)31-16/h4-6,13-14,16,23H,1-3H3,(H,22,25)(H,26,27)(H,28,29)/t13?,14-,16?/m0/s1

HIDE SMILES / InChI

Molecular Formula C19H19Cl2N3O6S
Molecular Weight 488.342
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 1 / 3
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
USD5S4NY4P
Record Status Validated (UNII)
Record Version