(2S,3S,4S,5R,6S)-6-(((3A-RS,12B-RS)-11-CHLORO-2-METHYL-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	C23H24ClNO8
Molecular Weight	477.892
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of (2S,3S,4S,5R,6S)-6-(((3A-RS,12B-RS)-11-CHLORO-2-METHYL-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@]12CN(C)C[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=RZWSXFFILBYCPB-OIGZHMEQSA-N

InChI=1S/C23H24ClNO8/c1-25-8-14-12-6-10(24)2-4-16(12)32-17-5-3-11(7-13(17)15(14)9-25)31-23-20(28)18(26)19(27)21(33-23)22(29)30/h2-7,14-15,18-21,23,26-28H,8-9H2,1H3,(H,29,30)/t14-,15-,18+,19+,20-,21+,23-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C23H24ClNO8
Molecular Weight	477.892
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 15:17:49 UTC 2023` Edited by `admin` on `Sat Dec 16 15:17:49 UTC 2023`
Record UNII	57VF2B3P4V
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

(2S,3S,4S,5R,6S)-6-(((3A-RS,12B-RS)-11-CHLORO-2-METHYL-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

11-GLUCURONIDEASENAPINE

Common Name

English

ASENAPINE-11-GLUCURONIDE METABOLITE

Common Name

English

Code System Code Type Description

FDA UNII

57VF2B3P4V

Created by admin on Sat Dec 16 15:17:49 UTC 2023 , Edited by admin on Sat Dec 16 15:17:49 UTC 2023

PRIMARY

PUBCHEM

139593428

Created by admin on Sat Dec 16 15:17:49 UTC 2023 , Edited by admin on Sat Dec 16 15:17:49 UTC 2023

PRIMARY

Related Record Type Details


					JKZ19V908O

ASENAPINE

PARENT -> METABOLITE

Qualification:

PLASMA; URINE