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

Details

Stereochemistry ABSOLUTE
Molecular Formula C21H24N2O3.ClH
Molecular Weight 388.888
Optical Activity UNSPECIFIED
Defined Stereocenters 7 / 7
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DIABOLINE HYDROCHLORIDE

SMILES

Cl.CC(=O)N1[C@H]2[C@H]3[C@H]4C[C@@H]5[N@@](CC[C@]25C6=C1C=CC=C6)CC4=CCO[C@H]3O

InChI

InChIKey=HWNDKUQUULZMTK-PCBBDXKHSA-N
InChI=1S/C21H24N2O3.ClH/c1-12(24)23-16-5-3-2-4-15(16)21-7-8-22-11-13-6-9-26-20(25)18(19(21)23)14(13)10-17(21)22;/h2-6,14,17-20,25H,7-11H2,1H3;1H/t14-,17-,18+,19-,20+,21+;/m0./s1

HIDE SMILES / InChI

Molecular Formula ClH
Molecular Weight 36.461
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C21H24N2O3
Molecular Weight 352.4269
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 21:29:01 GMT 2025
Edited
by admin
on Mon Mar 31 21:29:01 GMT 2025
Record UNII
56MBQ97F92
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DIABOLINE-HYDROCHLORIDE
Preferred Name English
DIABOLINE HYDROCHLORIDE
Common Name English
ETHANONE, 1-((4S,17R)-17-HYDROXY-19,20-DIDEHYDRO-17,18-EPOXYCURAN-1-YL)-, HYDROCHLORIDE (1:1)
Common Name English
Code System Code Type Description
PUBCHEM
73425416
Created by admin on Mon Mar 31 21:29:01 GMT 2025 , Edited by admin on Mon Mar 31 21:29:01 GMT 2025
PRIMARY
CAS
11032-42-1
Created by admin on Mon Mar 31 21:29:01 GMT 2025 , Edited by admin on Mon Mar 31 21:29:01 GMT 2025
PRIMARY
FDA UNII
56MBQ97F92
Created by admin on Mon Mar 31 21:29:01 GMT 2025 , Edited by admin on Mon Mar 31 21:29:01 GMT 2025
PRIMARY
Related Record Type Details
SOLVATE->ANHYDROUS