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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

[H][C@@]5(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1C2=CC(CC3=CC=C(O[C@H]4CCOC4)C=C3)=C(Cl)C=C2)O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O

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 Sat Dec 16 14:34:59 GMT 2023
Edited
by admin
on Sat Dec 16 14:34:59 GMT 2023
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
EMPAGLIFLOZIN METABOLITE M626/1
Common Name English
CD00006135
Code English
Code System Code Type Description
PUBCHEM
156613557
Created by admin on Sat Dec 16 14:35:00 GMT 2023 , Edited by admin on Sat Dec 16 14:35:00 GMT 2023
PRIMARY
FDA UNII
QG8UC6R6QD
Created by admin on Sat Dec 16 14:35:00 GMT 2023 , Edited by admin on Sat Dec 16 14:35:00 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE