THEBAINE OXALATE MONOHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C19H21NO3.C2H2O4.H2O
Molecular Weight	419.4251
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of THEBAINE OXALATE MONOHYDRATE

Structure Search

SMILES

O.OC(=O)C(O)=O.COC1=CC=C2[C@H]3CC4=C5C(O[C@@H]1[C@@]25CCN3C)=C(OC)C=C4

InChI

InChIKey=LMZYFGOYYLQNRI-GBTORLPQSA-N

InChI=1S/C19H21NO3.C2H2O4.H2O/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20;3-1(4)2(5)6;/h4-7,13,18H,8-10H2,1-3H3;(H,3,4)(H,5,6);1H2/t13-,18+,19+;;/m1../s1

HIDE SMILES / InChI

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C2H2O4
Molecular Weight	90.0349
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C19H21NO3
Molecular Weight	311.3749
Charge	0
Count

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

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Mu opioid receptor 231 Target ID: CHEMBL233 Sources: https://www.ncbi.nlm.nih.gov/pubmed/17616524 \| https://www.ncbi.nlm.nih.gov/pubmed/9988096	Partial Agonist 297		5.6 µM [EC50]

Patents

Substance Class	Chemical Created by `admin` on `Mon Mar 31 23:23:34 GMT 2025` Edited by `admin` on `Mon Mar 31 23:23:34 GMT 2025`
Record UNII	V3ONN2T0PG
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

THEBAINE OXALATE MONOHYDRATE

Common Name

English

THEBAINE OXALATE MONOHYDRATE SALT

Preferred Name

English

MORPHINAN, 6,7,8,14-TETRADEHYDRO-4,5-EPOXY-3,6-DIMETHOXY-17-METHYL-, (5.ALPHA.)-, ETHANEDIOATE (1:1), MONOHYDRATE

Systematic Name

English

Code System Code Type Description

PUBCHEM

121596602

Created by admin on Mon Mar 31 23:23:34 GMT 2025 , Edited by admin on Mon Mar 31 23:23:34 GMT 2025

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FDA UNII

V3ONN2T0PG

Created by admin on Mon Mar 31 23:23:34 GMT 2025 , Edited by admin on Mon Mar 31 23:23:34 GMT 2025

PRIMARY

CAS

6043-89-6

Created by admin on Mon Mar 31 23:23:34 GMT 2025 , Edited by admin on Mon Mar 31 23:23:34 GMT 2025

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Related Record Type Details


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Thebaine

PARENT -> SALT/SOLVATE