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

Details

Stereochemistry ABSOLUTE
Molecular Formula C28H28N4O4
Molecular Weight 484.5474
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of (9S)-9-((DIMETHYLAMINO)METHYL)-6,7,10,11-TETRAHYDRO-3-HYDROXY-9H,18H-5,21:12,17-DIMETHENODIBENZO(E,K)PYRROLO(3,4-H)(1,4,13)OXADIAZACYCLOHEXADECINE-18,20(19H)-DIONE

SMILES

CN(C)C[C@]1([H])CCn2cc(c3ccccc32)C4=C(c5cn(CCO1)c6cc(ccc56)O)C(=O)N=C4O

InChI

InChIKey=OVDQSNZHMZHWOD-SFHVURJKSA-N
InChI=1S/C28H28N4O4/c1-30(2)14-18-9-10-31-15-21(19-5-3-4-6-23(19)31)25-26(28(35)29-27(25)34)22-16-32(11-12-36-18)24-13-17(33)7-8-20(22)24/h3-8,13,15-16,18,33H,9-12,14H2,1-2H3,(H,29,34,35)/t18-/m0/s1

HIDE SMILES / InChI

Molecular Formula C28H28N4O4
Molecular Weight 484.5474
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 06:17:40 UTC 2021
Edited
by admin
on Sat Jun 26 06:17:40 UTC 2021
Record UNII
A70MDI2OTH
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
(9S)-9-((DIMETHYLAMINO)METHYL)-6,7,10,11-TETRAHYDRO-3-HYDROXY-9H,18H-5,21:12,17-DIMETHENODIBENZO(E,K)PYRROLO(3,4-H)(1,4,13)OXADIAZACYCLOHEXADECINE-18,20(19H)-DIONE
Systematic Name English
9H,18H-5,21:12,17-DIMETHENODIBENZO(E,K)PYRROLO(3,4-H)(1,4,13)OXADIAZACYCLOHEXADECINE-18,20(19H)-DIONE, 9-((DIMETHYLAMINO)METHYL)-6,7,10,11-TETRAHYDRO-3-HYDROXY-, (9S)-
Systematic Name English
RUBOXISTAURIN METABOLITE 3
Common Name English
Code System Code Type Description
FDA UNII
A70MDI2OTH
Created by admin on Sat Jun 26 06:17:40 UTC 2021 , Edited by admin on Sat Jun 26 06:17:40 UTC 2021
PRIMARY
PUBCHEM
146675100
Created by admin on Sat Jun 26 06:17:40 UTC 2021 , Edited by admin on Sat Jun 26 06:17:40 UTC 2021
PRIMARY
CAS
875328-55-5
Created by admin on Sat Jun 26 06:17:40 UTC 2021 , Edited by admin on Sat Jun 26 06:17:40 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
at 8h
PLASMA
PARENT -> METABOLITE
URINE
PARENT -> METABOLITE
FECAL