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

Details

Stereochemistry ABSOLUTE
Molecular Formula C35H43F3N2O10
Molecular Weight 708.7185
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of DES(CYCLOHEXYL)-4-HYDROXYCYCLOHEXYL-SIPONIMOD GLUCORONIDE

SMILES

CCC1=C(CN2CC(C2)C(O)=O)C=CC(=C1)C(\C)=N\OCC3=CC(=C(C=C3)[C@H]4CC[C@@H](CC4)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)C(F)(F)F

InChI

InChIKey=LXCCBBRLPUQYHW-ZDAPVVHMSA-N
InChI=1S/C35H43F3N2O10/c1-3-20-13-22(5-6-23(20)14-40-15-24(16-40)32(44)45)18(2)39-48-17-19-4-11-26(27(12-19)35(36,37)38)21-7-9-25(10-8-21)49-34-30(43)28(41)29(42)31(50-34)33(46)47/h4-6,11-13,21,24-25,28-31,34,41-43H,3,7-10,14-17H2,1-2H3,(H,44,45)(H,46,47)/b39-18+/t21-,25-,28-,29-,30+,31-,34+/m0/s1

HIDE SMILES / InChI

Molecular Formula C35H43F3N2O10
Molecular Weight 708.7185
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 7 / 7
E/Z Centers 1
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Wed Apr 02 00:20:43 GMT 2025
Edited
by admin
on Wed Apr 02 00:20:43 GMT 2025
Record UNII
O62O856UMJ
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DES(CYCLOHEXYL)-4-HYDROXYCYCLOHEXYL-SIPONIMOD GLUCORONIDE
Common Name English
SIPONIMOD METABOLITE M3
Preferred Name English
Code System Code Type Description
CAS
2252179-99-8
Created by admin on Wed Apr 02 00:20:43 GMT 2025 , Edited by admin on Wed Apr 02 00:20:43 GMT 2025
PRIMARY
FDA UNII
O62O856UMJ
Created by admin on Wed Apr 02 00:20:43 GMT 2025 , Edited by admin on Wed Apr 02 00:20:43 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
URINE
PARENT -> METABOLITE INACTIVE
MAJOR
PLASMA