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

Details

Stereochemistry ABSOLUTE
Molecular Formula C21H20O9
Molecular Weight 416.3781
Optical Activity UNSPECIFIED
Defined Stereocenters 3 / 3
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DOXORUBICINOL AGLYCONE

SMILES

COC1=C2C(=O)C3=C(C(=O)C2=CC=C1)C(O)=C4C[C@](O)(C[C@H](O)C4=C3O)[C@@H](O)CO

InChI

InChIKey=CGVVIRBOJFDFBH-FPQVQZPGSA-N
InChI=1S/C21H20O9/c1-30-11-4-2-3-8-14(11)20(28)16-15(17(8)25)18(26)9-5-21(29,12(24)7-22)6-10(23)13(9)19(16)27/h2-4,10,12,22-24,26-27,29H,5-7H2,1H3/t10-,12-,21-/m0/s1

HIDE SMILES / InChI

Molecular Formula C21H20O9
Molecular Weight 416.3781
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 Dec 16 08:17:39 UTC 2023
Edited
by admin
on Sat Dec 16 08:17:39 UTC 2023
Record UNII
LI15ZES27N
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
DOXORUBICINOL AGLYCONE
Common Name English
EPIRUBICINOL AGLYCONE
Common Name English
ADRIAMYCINOL AGLYCONE
Common Name English
5,12-NAPHTHACENEDIONE, 8-((1S)-1,2-DIHYDROXYETHYL)-7,8,9,10-TETRAHYDRO-6,8,10,11-TETRAHYDROXY-1-METHOXY-, (8S,10S)-
Systematic Name English
DOXORUBICINOLONE
Common Name English
Code System Code Type Description
FDA UNII
LI15ZES27N
Created by admin on Sat Dec 16 08:17:39 UTC 2023 , Edited by admin on Sat Dec 16 08:17:39 UTC 2023
PRIMARY
CAS
56149-23-6
Created by admin on Sat Dec 16 08:17:39 UTC 2023 , Edited by admin on Sat Dec 16 08:17:39 UTC 2023
PRIMARY
PUBCHEM
124320
Created by admin on Sat Dec 16 08:17:39 UTC 2023 , Edited by admin on Sat Dec 16 08:17:39 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
The mean metabolite/parent AUC ratio is about 15% for doxorubicinol aglycone
PARENT -> METABOLITE