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-

Details

Stereochemistry	RACEMIC
Molecular Formula	C17H16ClNO5S
Molecular Weight	381.831
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-

Structure Search

SMILES

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

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	381.831
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 Dec 16 15:17:51 GMT 2023` Edited by `admin` on `Sat Dec 16 15:17:51 GMT 2023`
Record UNII	PHU85BU2H1
Record Status	`Validated (UNII)`
Record Version

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

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FDA UNII

PHU85BU2H1

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

PRIMARY

PUBCHEM

125314570

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

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Related Record Type Details


					JKZ19V908O

ASENAPINE

PARENT -> METABOLITE

Qualification:

PLASMA; URINE