THEBAINE OXALATE HEXAHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	2C19H21NO3.C2H2O4.6H2O
Molecular Weight	820.8764
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of THEBAINE OXALATE HEXAHYDRATE

Structure Search

SMILES

O.O.O.O.O.O.OC(=O)C(O)=O.[H][C@@]12OC3=C4C(C[C@@]5([H])N(C)CC[C@@]14C5=CC=C2OC)=CC=C3OC.[H][C@@]67OC8=C9C(C[C@@]%10([H])N(C)CC[C@@]69C%10=CC=C7OC)=CC=C8OC

InChI

InChIKey=BYDKHRSHFDDVTC-QELQPEAUSA-N

InChI=1S/2C19H21NO3.C2H2O4.6H2O/c2*1-20-9-8-19-12-5-7-15(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;;;;;;/h2*4-7,13,18H,8-10H2,1-3H3;(H,3,4)(H,5,6);6*1H2/t2*13-,18+,19+;;;;;;;/m11......./s1

HIDE SMILES / InChI

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

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

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Mu opioid receptor 221 Target ID: CHEMBL233 Sources: https://www.ncbi.nlm.nih.gov/pubmed/17616524 \| https://www.ncbi.nlm.nih.gov/pubmed/9988096	Partial Agonist 290		5.6 µM [EC50]

Patents

Substance Class	Chemical Created by `admin` on `Sat Dec 16 11:07:15 UTC 2023` Edited by `admin` on `Sat Dec 16 11:07:15 UTC 2023`
Record UNII	6GXK2VK790
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

THEBAINE OXALATE HEXAHYDRATE

Common Name

English

MORPHINAN, 6,7,8,14-TETRADEHYDRO-4,5-EPOXY-3,6-DIMETHOXY-17-METHYL-, (5.ALPHA.)-, ETHANEDIOATE (2:1), HEXAHYDRATE

Systematic Name

English

THEBAINE OXALATE HEXAHYDRATE SALT

Common Name

English

Code System Code Type Description

PUBCHEM

121596394

Created by admin on Sat Dec 16 11:07:16 UTC 2023 , Edited by admin on Sat Dec 16 11:07:16 UTC 2023

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EPA CompTox

DTXSID50417563

Created by admin on Sat Dec 16 11:07:16 UTC 2023 , Edited by admin on Sat Dec 16 11:07:16 UTC 2023

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CAS

6199-75-3

Created by admin on Sat Dec 16 11:07:16 UTC 2023 , Edited by admin on Sat Dec 16 11:07:16 UTC 2023

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FDA UNII

6GXK2VK790

Created by admin on Sat Dec 16 11:07:16 UTC 2023 , Edited by admin on Sat Dec 16 11:07:16 UTC 2023

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Related Record Type Details


					2P9MKG8GX7

THEBAINE

PARENT -> SALT/SOLVATE