(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

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C28H28N4O4
Molecular Weight	484.5463
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

Structure Search

SMILES

CN(C)C[C@@H]1CCN2C=C(C3=C2C=CC=C3)C4=C(C(=O)NC4=O)C5=CN(CCO1)C6=C5C=CC(O)=C6

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	484.5463
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 `Wed Apr 02 07:55:29 GMT 2025` Edited by `admin` on `Wed Apr 02 07:55:29 GMT 2025`
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

RUBOXISTAURIN METABOLITE 3

Preferred 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

Code System Code Type Description

FDA UNII

A70MDI2OTH

Created by admin on Wed Apr 02 07:55:29 GMT 2025 , Edited by admin on Wed Apr 02 07:55:29 GMT 2025

PRIMARY

PUBCHEM

146675100

Created by admin on Wed Apr 02 07:55:29 GMT 2025 , Edited by admin on Wed Apr 02 07:55:29 GMT 2025

PRIMARY

CAS

875328-55-5

Created by admin on Wed Apr 02 07:55:29 GMT 2025 , Edited by admin on Wed Apr 02 07:55:29 GMT 2025

PRIMARY

Related Record Type Details


					721809WQCP

RUBOXISTAURIN

PARENT -> METABOLITE

Comments:

at 8h

Qualification:

PLASMA

Amount:


					721809WQCP

RUBOXISTAURIN

PARENT -> METABOLITE

Qualification:

URINE

Amount:


					721809WQCP

RUBOXISTAURIN

PARENT -> METABOLITE

Qualification:

FECAL

Amount: