U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C22H28N3O9S2.Na.H2O
Molecular Weight 583.607
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of PIVALOYLOXYMETHYL 6-(D-.ALPHA.-SULFOAMINOPHENYLACETAMIDO)PENICILLANATE SODIUM MONOHYDRATE

SMILES

O.[Na+].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](NS([O-])(=O)=O)C3=CC=CC=C3)C(=O)OCOC(=O)C(C)(C)C

InChI

InChIKey=KUQZZWOAVNVESS-WRHBRTBDSA-M
InChI=1S/C22H29N3O9S2.Na.H2O/c1-21(2,3)20(29)34-11-33-19(28)15-22(4,5)35-18-14(17(27)25(15)18)23-16(26)13(24-36(30,31)32)12-9-7-6-8-10-12;;/h6-10,13-15,18,24H,11H2,1-5H3,(H,23,26)(H,30,31,32);;1H2/q;+1;/p-1/t13-,14-,15+,18-;;/m1../s1

HIDE SMILES / InChI

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula HO
Molecular Weight 17.0073
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C22H29N3O9S2
Molecular Weight 543.61
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Fri Dec 15 15:23:13 GMT 2023
Edited
by admin
on Fri Dec 15 15:23:13 GMT 2023
Record UNII
FP234754RK
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
PIVALOYLOXYMETHYL 6-(D-.ALPHA.-SULFOAMINOPHENYLACETAMIDO)PENICILLANATE SODIUM MONOHYDRATE
Common Name English
PIVALOYLOXYMETHYL 6-(.ALPHA.R-SULFOAMINOPHENYLACETAMIDO)PENICILLANATE SODIUM MONOHYDRATE
Common Name English
Code System Code Type Description
FDA UNII
FP234754RK
Created by admin on Fri Dec 15 15:23:13 GMT 2023 , Edited by admin on Fri Dec 15 15:23:13 GMT 2023
PRIMARY
PUBCHEM
133082393
Created by admin on Fri Dec 15 15:23:13 GMT 2023 , Edited by admin on Fri Dec 15 15:23:13 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE