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

Details

Stereochemistry ABSOLUTE
Molecular Formula C29H35ClO13
Molecular Weight 627.033
Optical Activity UNSPECIFIED
Defined Stereocenters 11 / 11
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (2S,3S,4S,5R,6R)-6-((2S,3R,4S,5S,6R)-2-(4-CHLORO-3-((4-((3S)-TETRAHYDROFURAN-3-YL)OXYPHENYL)METHYL)PHENYL)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDROPYRAN-3-YL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID

SMILES

OC[C@H]1O[C@H]([C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@@H](O)[C@@H]1O)C3=CC(CC4=CC=C(O[C@H]5CCOC5)C=C4)=C(Cl)C=C3

InChI

InChIKey=DFXIXWZLBCHLHN-JHSYWPJOSA-N
InChI=1S/C29H35ClO13/c30-18-6-3-14(10-15(18)9-13-1-4-16(5-2-13)40-17-7-8-39-12-17)25-26(22(34)20(32)19(11-31)41-25)42-29-24(36)21(33)23(35)27(43-29)28(37)38/h1-6,10,17,19-27,29,31-36H,7-9,11-12H2,(H,37,38)/t17-,19+,20+,21-,22-,23-,24+,25-,26+,27-,29+/m0/s1

HIDE SMILES / InChI

Molecular Formula C29H35ClO13
Molecular Weight 627.033
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 11 / 11
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 00:15:29 GMT 2025
Edited
by admin
on Wed Apr 02 00:15:29 GMT 2025
Record UNII
QG8UC6R6QD
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(2S,3S,4S,5R,6R)-6-((2S,3R,4S,5S,6R)-2-(4-CHLORO-3-((4-((3S)-TETRAHYDROFURAN-3-YL)OXYPHENYL)METHYL)PHENYL)-4,5-DIHYDROXY-6-(HYDROXYMETHYL)TETRAHYDROPYRAN-3-YL)OXY-3,4,5-TRIHYDROXY-TETRAHYDROPYRAN-2-CARBOXYLIC ACID
Systematic Name English
CD00006135
Preferred Name English
EMPAGLIFLOZIN METABOLITE M626/1
Common Name English
Code System Code Type Description
PUBCHEM
156613557
Created by admin on Wed Apr 02 00:15:29 GMT 2025 , Edited by admin on Wed Apr 02 00:15:29 GMT 2025
PRIMARY
FDA UNII
QG8UC6R6QD
Created by admin on Wed Apr 02 00:15:29 GMT 2025 , Edited by admin on Wed Apr 02 00:15:29 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE