THEBAINONE

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National Institutes of Health Divider Arrow

NCATS

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C18H21NO3
Molecular Weight	299.3642
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of THEBAINONE

Structure Search

SMILES

[H][C@]12CC3=C(C(O)=C(OC)C=C3)[C@@]4(CCN1C)CC(=O)C=C[C@@]24[H]

InChI

InChIKey=SLJDAVMWFVYEFI-IYOUNJFTSA-N

InChI=1S/C18H21NO3/c1-19-8-7-18-10-12(20)4-5-13(18)14(19)9-11-3-6-15(22-2)17(21)16(11)18/h3-6,13-14,21H,7-10H2,1-2H3/t13-,14+,18-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C18H21NO3
Molecular Weight	299.3642
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 10:02:28 GMT 2023` Edited by `admin` on `Sat Dec 16 10:02:28 GMT 2023`
Record UNII	410TP47E6I
Record Status	`Validated (UNII)`
Record Version

Download

Name

Type

Language

THEBAINONE

Common Name

English

THEBAINONE A

Common Name

English

THEBAINONE [MI]

Common Name

English

MORPHINAN-6-ONE, 7,8-DIDEHYDRO-4-HYDROXY-3-METHOXY-17-METHYL-

Systematic Name

English

7,8-DIDEHYDRO-4-HYDROXY-3-METHOXY-17-METHYLMORPHINAN-6-ONE

Systematic Name

English

Code System Code Type Description

EPA CompTox

DTXSID60878328

Created by admin on Sat Dec 16 10:02:28 GMT 2023 , Edited by admin on Sat Dec 16 10:02:28 GMT 2023

PRIMARY

PUBCHEM

11055653

Created by admin on Sat Dec 16 10:02:28 GMT 2023 , Edited by admin on Sat Dec 16 10:02:28 GMT 2023

PRIMARY

FDA UNII

410TP47E6I

Created by admin on Sat Dec 16 10:02:28 GMT 2023 , Edited by admin on Sat Dec 16 10:02:28 GMT 2023

PRIMARY

CAS

467-98-1

Created by admin on Sat Dec 16 10:02:28 GMT 2023 , Edited by admin on Sat Dec 16 10:02:28 GMT 2023

PRIMARY

MERCK INDEX

m10698

Created by admin on Sat Dec 16 10:02:28 GMT 2023 , Edited by admin on Sat Dec 16 10:02:28 GMT 2023

PRIMARY

Merck Index

Related Record Type Details


					94LNO0I922

THEBAINONE SESQUIHYDRATE

SALT/SOLVATE -> PARENT


					W5VI00N0UV

THEBAINONE METHANOLATE

SALT/SOLVATE -> PARENT


					W5VI00N0UV

THEBAINONE METHANOLATE

SOLVATE->ANHYDROUS


					2I2598TE2H

THEBAINONE HYDRIODIDE

SALT/SOLVATE -> PARENT


					94LNO0I922

THEBAINONE SESQUIHYDRATE

SOLVATE->ANHYDROUS


					7SA47PHC68

THEBAINONE HYDROCHLORIDE

SALT/SOLVATE -> PARENT