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

Details

Stereochemistry MIXED
Molecular Formula C23H22ClNO9
Molecular Weight 491.875
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0
Stereo Comments RELATIVE STEREO ON ASEPINE

SHOW SMILES / InChI
Structure of N-DESMETHYLASENAPINE N-CARBAMOYL GLUCURONIDE

SMILES

[H][C@]12CN(C[C@]1([H])C3=C(OC4=CC=C(Cl)C=C24)C=CC=C3)C(=O)O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O

InChI

InChIKey=MONYWLCNIOIULX-IATOLCSKSA-N
InChI=1S/C23H22ClNO9/c24-10-5-6-16-12(7-10)14-9-25(8-13(14)11-3-1-2-4-15(11)32-16)23(31)34-22-19(28)17(26)18(27)20(33-22)21(29)30/h1-7,13-14,17-20,22,26-28H,8-9H2,(H,29,30)/t13-,14-,17+,18+,19-,20+,22+/m1/s1

HIDE SMILES / InChI

Molecular Formula C23H22ClNO9
Molecular Weight 491.875
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 20:35:31 UTC 2023
Edited
by admin
on Thu Jul 06 20:35:31 UTC 2023
Record UNII
QEW8YGX9F7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
N-DESMETHYLASENAPINE N-CARBAMOYL GLUCURONIDE
Common Name English
(2S,3S,4S,5R,6S)-6-(((3AS,12BS)-5-CHLORO-2,3,3A,12B-TETRAHYDRO-1H-DIBENZO(2,3:6,7)OXEPINO(4,5-C)PYRROLE-2-CARBONYL)OXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID
Common Name English
Code System Code Type Description
PUBCHEM
156596880
Created by admin on Thu Jul 06 20:35:31 UTC 2023 , Edited by admin on Thu Jul 06 20:35:31 UTC 2023
PRIMARY
FDA UNII
QEW8YGX9F7
Created by admin on Thu Jul 06 20:35:31 UTC 2023 , Edited by admin on Thu Jul 06 20:35:31 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
PLASMA; URINE