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 EPIMERIC
Molecular Formula C17H21N3O5S
Molecular Weight 379.431
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-METHYLOL-.ALPHA.-AMINOBENZYLPENICILLIN

SMILES

CC1(C)S[C@@H]2[C@H](NC(=O)C(NCO)C3=CC=CC=C3)C(=O)N2[C@H]1C(O)=O

InChI

InChIKey=PPDSZSLHECQOQQ-UKAJUAJCSA-N
InChI=1S/C17H21N3O5S/c1-17(2)12(16(24)25)20-14(23)11(15(20)26-17)19-13(22)10(18-8-21)9-6-4-3-5-7-9/h3-7,10-12,15,18,21H,8H2,1-2H3,(H,19,22)(H,24,25)/t10?,11-,12+,15-/m1/s1

HIDE SMILES / InChI

Molecular Formula C17H21N3O5S
Molecular Weight 379.431
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 3 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
BZQ6KN4HCA
Record Status Validated (UNII)
Record Version