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

Details

Stereochemistry EPIMERIC
Molecular Formula C22H25ClO8
Molecular Weight 452.882
Optical Activity UNSPECIFIED
Defined Stereocenters 5 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ALTERNATIVE DEFINITION for [ERTUGLIFLOZIN METABOLITE M1]

SMILES

CCOC1=CC=C(C=C1)C(O)C2=CC(=CC=C2Cl)[C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O

InChI

InChIKey=XLJINMDXOSTAIJ-BHPIROGQSA-N
InChI=1S/C22H25ClO8/c1-2-29-14-6-3-12(4-7-14)17(25)15-9-13(5-8-16(15)23)22-20(28)18(26)19(27)21(10-24,31-22)11-30-22/h3-9,17-20,24-28H,2,10-11H2,1H3/t17?,18-,19-,20+,21-,22-/m0/s1

HIDE SMILES / InChI

Molecular Formula C22H25ClO8
Molecular Weight 452.882
Charge 0
Count
Stereochemistry EPIMERIC
Additional Stereochemistry No
Defined Stereocenters 5 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 19:28:01 GMT 2023
Edited
by admin
on Sat Dec 16 19:28:01 GMT 2023
Record UNII
3N9MP29ETS
Record Status alternative
Record Version
  • Download
Related Record Type Details
Primary Definition