U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ABSOLUTE
Molecular Formula C19H21NO3.ClH
Molecular Weight 347.8365
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of THEBAINE HYDROCHLORIDE

SMILES

CN1CC[C@@]23C4=CC=C([C@]2([H])Oc5c(ccc(C[C@]41[H])c53)OC)OC.Cl

InChI

InChIKey=KTFNLKDWNNDGLZ-JFYDKBSOSA-N
InChI=1S/C19H21NO3.ClH/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;/h4-7,13,18H,8-10H2,1-3H3;1H/t13-,18+,19+;/m1./s1

HIDE SMILES / InChI

Molecular Formula ClH
Molecular Weight 36.4609
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C19H21NO3
Molecular Weight 311.3757
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 Jun 26 09:22:41 UTC 2021
Edited
by admin
on Sat Jun 26 09:22:41 UTC 2021
Record UNII
8X5NCS8L60
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
THEBAINE HYDROCHLORIDE
Common Name English
NSC-11428
Code English
(-)-THEBAINE HYDROCHLORIDE
Common Name English
MORPHINAN, 6,7,8,14-TETRADEHYDRO-4,5-EPOXY-3,6-DIMETHOXY-17-METHYL-, HYDROCHLORIDE (1:1), (5.ALPHA.)-
Systematic Name English
(5-.ALPHA.)-6,7,8,14-TETRADEHYDRO-4,5-EPOXY-3,6-DIMETHOXY-17-METHYLMORPHINAN HYDROCHLORIDE
Common Name English
ANHYDROUS THEBAINE HYDROCHLORIDE
Common Name English
Code System Code Type Description
CAS
850-57-7
Created by admin on Sat Jun 26 09:22:41 UTC 2021 , Edited by admin on Sat Jun 26 09:22:41 UTC 2021
PRIMARY
ECHA (EC/EINECS)
212-704-7
Created by admin on Sat Jun 26 09:22:41 UTC 2021 , Edited by admin on Sat Jun 26 09:22:41 UTC 2021
PRIMARY
FDA UNII
8X5NCS8L60
Created by admin on Sat Jun 26 09:22:41 UTC 2021 , Edited by admin on Sat Jun 26 09:22:41 UTC 2021
PRIMARY
PUBCHEM
5492618
Created by admin on Sat Jun 26 09:22:41 UTC 2021 , Edited by admin on Sat Jun 26 09:22:41 UTC 2021
PRIMARY
EPA CompTox
850-57-7
Created by admin on Sat Jun 26 09:22:41 UTC 2021 , Edited by admin on Sat Jun 26 09:22:41 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
PARENT -> SALT/SOLVATE