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

Details

Stereochemistry RACEMIC
Molecular Formula C18H27NO3
Molecular Weight 308.431
Optical Activity ( + / - )
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of D3-9-O-DESMETHYL-.BETA.-DIHYDROTETRABENAZINE

SMILES

CC(C)C[C@]1([H])CN2CCc3cc(c(cc3[C@@]2([H])C[C@]1([H])O)OC([H])([H])[H])O

InChI

InChIKey=NNGHNWCGIHBKHE-DWSRUFIWSA-N
InChI=1S/C18H27NO3/c1-11(2)6-13-10-19-5-4-12-7-17(21)18(22-3)8-14(12)15(19)9-16(13)20/h7-8,11,13,15-16,20-21H,4-6,9-10H2,1-3H3/t13-,15-,16+/m1/s1/i3D3

HIDE SMILES / InChI

Molecular Formula C18H27NO3
Molecular Weight 308.431
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 07:16:55 UTC 2021
Edited
by admin
on Sat Jun 26 07:16:55 UTC 2021
Record UNII
YK0BSS171M
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
D3-9-O-DESMETHYL-.BETA.-DIHYDROTETRABENAZINE
Common Name English
SD-977
Code English
D3-9-O-DESMETHYL-.BETA.-HTBZ
Common Name English
(+/-)-D3-9-O-DESMETHYL-.BETA.-HTBZ
Common Name English
2H-BENZO(A)QUINOLIZINE-2,9-DIOL, 1,3,4,6,7,11B-HEXAHYDRO-10-(METHOXY-D3)-3-(2-METHYLPROPYL)-, (2R,3S,11BS)-REL-
Systematic Name English
Code System Code Type Description
FDA UNII
YK0BSS171M
Created by admin on Sat Jun 26 07:16:55 UTC 2021 , Edited by admin on Sat Jun 26 07:16:55 UTC 2021
PRIMARY
PUBCHEM
146014896
Created by admin on Sat Jun 26 07:16:55 UTC 2021 , Edited by admin on Sat Jun 26 07:16:55 UTC 2021
PRIMARY
CAS
1977511-08-2
Created by admin on Sat Jun 26 07:16:55 UTC 2021 , Edited by admin on Sat Jun 26 07:16:55 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE