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Details

Stereochemistry ABSOLUTE
Molecular Formula C21H21F3O9S
Molecular Weight 506.446
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (1S)-2,2,2-TRIFLUORO-1-(4'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)ETHYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C(F)(F)F

InChI

InChIKey=ARJFPVWOMJKCQD-DOZWFGMRSA-N
InChI=1S/C21H21F3O9S/c1-34(30,31)13-8-6-11(7-9-13)10-2-4-12(5-3-10)18(21(22,23)24)33-20-16(27)14(25)15(26)17(32-20)19(28)29/h2-9,14-18,20,25-27H,1H3,(H,28,29)/t14-,15-,16+,17-,18-,20-/m0/s1

HIDE SMILES / InChI

Molecular Formula C21H21F3O9S
Molecular Weight 506.446
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 21:38:48 UTC 2023
Edited
by admin
on Thu Jul 06 21:38:48 UTC 2023
Record UNII
J9R5BNL6KX
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(1S)-2,2,2-TRIFLUORO-1-(4'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)ETHYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
Systematic Name English
ODANACATIB METABOLITE M9
Common Name English
.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (1S)-2,2,2-TRIFLUORO-1-(4'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)ETHYL
Systematic Name English
Code System Code Type Description
FDA UNII
J9R5BNL6KX
Created by admin on Thu Jul 06 21:38:49 UTC 2023 , Edited by admin on Thu Jul 06 21:38:49 UTC 2023
PRIMARY
CAS
1633728-67-2
Created by admin on Thu Jul 06 21:38:49 UTC 2023 , Edited by admin on Thu Jul 06 21:38:49 UTC 2023
PRIMARY
PUBCHEM
156596516
Created by admin on Thu Jul 06 21:38:49 UTC 2023 , Edited by admin on Thu Jul 06 21:38:49 UTC 2023
PRIMARY
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