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Details

Stereochemistry RACEMIC
Molecular Formula C17H16ClNO5S
Molecular Weight 381.8323
Optical Activity ( + / - )
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 1H-DIBENZ(2,3:6,7)OXEPINO(4,5-C)PYRROL-5-OL, 11-CHLORO-2,3,3A,12B-TETRAHYDRO-2-METHYL-, 5-(HYDROGEN SULFATE), (3AR,12BR)-REL-

SMILES

CN1C[C@]2([H])c3cc(ccc3Oc4ccc(cc4[C@@]2([H])C1)OS(=O)(=O)O)Cl

InChI

InChIKey=MFUYPKMLVSJPJJ-HUUCEWRRSA-N
InChI=1S/C17H16ClNO5S/c1-19-8-14-12-6-10(18)2-4-16(12)23-17-5-3-11(24-25(20,21)22)7-13(17)15(14)9-19/h2-7,14-15H,8-9H2,1H3,(H,20,21,22)/t14-,15-/m1/s1

HIDE SMILES / InChI

Molecular Formula C17H16ClNO5S
Molecular Weight 381.8323
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 08:16:57 UTC 2021
Edited
by admin
on Sat Jun 26 08:16:57 UTC 2021
Record UNII
PHU85BU2H1
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1H-DIBENZ(2,3:6,7)OXEPINO(4,5-C)PYRROL-5-OL, 11-CHLORO-2,3,3A,12B-TETRAHYDRO-2-METHYL-, 5-(HYDROGEN SULFATE), (3AR,12BR)-REL-
Systematic Name English
REL-(3AR,12BR)-11-CHLORO-2,3,3A,12B-TETRAHYDRO-2-METHYL-1H-DIBENZ(2,3:6,7)OXEPINO(4,5-C)PYRROL-5-YL HYDROGEN SULFATE
Systematic Name English
ASENAPINE METABOLITE, ASENAPINE-11-O-SULFATE
Common Name English
Code System Code Type Description
CAS
1399103-21-9
Created by admin on Sat Jun 26 08:16:57 UTC 2021 , Edited by admin on Sat Jun 26 08:16:57 UTC 2021
PRIMARY
FDA UNII
PHU85BU2H1
Created by admin on Sat Jun 26 08:16:57 UTC 2021 , Edited by admin on Sat Jun 26 08:16:57 UTC 2021
PRIMARY
PUBCHEM
125314570
Created by admin on Sat Jun 26 08:16:57 UTC 2021 , Edited by admin on Sat Jun 26 08:16:57 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
PLASMA; URINE