(2S,3S,4S,5R,6S)-6-(((3ARS,12BRS)-11-CHLORO-2,3,3A,12B-TETRAHYDRO-1H-DIBENZO(2,3:6,7)OXEPINO(4,5-C)PYRROL-5-YL)OXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID

Details

Stereochemistry	MIXED
Molecular Formula	C22H22ClNO8
Molecular Weight	463.865
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (2S,3S,4S,5R,6S)-6-(((3ARS,12BRS)-11-CHLORO-2,3,3A,12B-TETRAHYDRO-1H-DIBENZO(2,3:6,7)OXEPINO(4,5-C)PYRROL-5-YL)OXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID

Structure Search

SMILES

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

InChI

InChIKey=NYAPARXUIKPWLQ-PPNJSQLMSA-N

InChI=1S/C22H22ClNO8/c23-9-1-3-15-11(5-9)13-7-24-8-14(13)12-6-10(2-4-16(12)31-15)30-22-19(27)17(25)18(26)20(32-22)21(28)29/h1-6,13-14,17-20,22,24-27H,7-8H2,(H,28,29)/t13-,14-,17+,18+,19-,20+,22-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C22H22ClNO8
Molecular Weight	463.865
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 `Sat Dec 16 15:17:51 UTC 2023` Edited by `admin` on `Sat Dec 16 15:17:51 UTC 2023`
Record UNII	FOL8P5KGJ9
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(2S,3S,4S,5R,6S)-6-(((3ARS,12BRS)-11-CHLORO-2,3,3A,12B-TETRAHYDRO-1H-DIBENZO(2,3:6,7)OXEPINO(4,5-C)PYRROL-5-YL)OXY)-3,4,5-TRIHYDROXYTETRAHYDRO-2H-PYRAN-2-CARBOXYLIC ACID

Systematic Name

English

ASENAPINE-11-DIHYDROXY-N-DESMETHYL-GLUCURONIDE

Common Name

English

Code System Code Type Description

PUBCHEM

139593552

Created by admin on Sat Dec 16 15:17:51 UTC 2023 , Edited by admin on Sat Dec 16 15:17:51 UTC 2023

PRIMARY

FDA UNII

FOL8P5KGJ9

Created by admin on Sat Dec 16 15:17:51 UTC 2023 , Edited by admin on Sat Dec 16 15:17:51 UTC 2023

PRIMARY

Related Record Type Details


					JKZ19V908O

ASENAPINE

PARENT -> METABOLITE

Qualification:

URINE