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Details

Stereochemistry ABSOLUTE
Molecular Formula C27H31F4NO10S
Molecular Weight 637.594
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-D-GLUCOPYRANURONIC ACID, 1-ESTER WITH 4-FLUORO-N-((1S)-2,2,2-TRIFLUORO-1-(4'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)ETHYL)-L-LEUCINE

SMILES

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

InChI

InChIKey=CLXDIFUURVULNN-WTOYAVKFSA-N
InChI=1S/C27H31F4NO10S/c1-26(2,28)12-17(24(38)42-25-20(35)18(33)19(34)21(41-25)23(36)37)32-22(27(29,30)31)15-6-4-13(5-7-15)14-8-10-16(11-9-14)43(3,39)40/h4-11,17-22,25,32-35H,12H2,1-3H3,(H,36,37)/t17-,18-,19-,20+,21-,22-,25-/m0/s1

HIDE SMILES / InChI

Molecular Formula C27H31F4NO10S
Molecular Weight 637.594
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 22:04:22 UTC 2023
Edited
by admin
on Thu Jul 06 22:04:22 UTC 2023
Record UNII
LL57Y74UPA
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.BETA.-D-GLUCOPYRANURONIC ACID, 1-ESTER WITH 4-FLUORO-N-((1S)-2,2,2-TRIFLUORO-1-(4'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)ETHYL)-L-LEUCINE
Systematic Name English
ODANACATIB METABOLITE M10
Common Name English
L-LEUCINE, 4-FLUORO-N-((1S)-2,2,2-TRIFLUORO-1-(4'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)ETHYL)-, .BETA.-D-GLUCOPYRANURONOSYL ESTER
Systematic Name English
4-FLUORO-N-((1S)-2,2,2-TRIFLUORO-1-(4'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)ETHYL)-L-LEUCINE .BETA.-D-GLUCOPYRANURONOSYL ESTER
Systematic Name English
Code System Code Type Description
CAS
1633728-69-4
Created by admin on Thu Jul 06 22:04:22 UTC 2023 , Edited by admin on Thu Jul 06 22:04:22 UTC 2023
PRIMARY
PUBCHEM
156596384
Created by admin on Thu Jul 06 22:04:22 UTC 2023 , Edited by admin on Thu Jul 06 22:04:22 UTC 2023
PRIMARY
FDA UNII
LL57Y74UPA
Created by admin on Thu Jul 06 22:04:22 UTC 2023 , Edited by admin on Thu Jul 06 22:04:22 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
URINE