N-MONODESMETHYL BEDAQUILINE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H29BrN2O2
Molecular Weight	541.478
Optical Activity	UNSPECIFIED
Defined Stereocenters	2 / 2
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of N-MONODESMETHYL BEDAQUILINE

Structure Search

SMILES

CNCC[C@](O)([C@H](C1=CC=CC=C1)C2=CC3=CC(Br)=CC=C3N=C2OC)C4=CC=CC5=CC=CC=C45

InChI

InChIKey=GOBOQBZOZDRXCQ-BVRKHOPBSA-N

InChI=1S/C31H29BrN2O2/c1-33-18-17-31(35,27-14-8-12-21-9-6-7-13-25(21)27)29(22-10-4-3-5-11-22)26-20-23-19-24(32)15-16-28(23)34-30(26)36-2/h3-16,19-20,29,33,35H,17-18H2,1-2H3/t29-,31-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C31H29BrN2O2
Molecular Weight	541.478
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	2 / 2
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Patents

Substance Class	Chemical Created by `admin` on `Sat Dec 16 05:44:30 GMT 2023` Edited by `admin` on `Sat Dec 16 05:44:30 GMT 2023`
Record UNII	W96L2O9I1E
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

N-MONODESMETHYL BEDAQUILINE

Common Name

English

N-DESMETHYL BEDAQUILINE

Common Name

English

R-207910M

Code

English

3-QUINOLINEETHANOL, 6-BROMO-2-METHOXY-.ALPHA.-(2-(METHYLAMINO)ETHYL)-.ALPHA.-1-NAPHTHALENYL-.BETA.-PHENYL-, (.ALPHA.S,.BETA.R)-

Common Name

English

N-MONODESMETHYL-BEDAQUILINE

Common Name

English

BEDAQUILINE METABOLITE M2

Common Name

English

Code System Code Type Description

EPA CompTox

DTXSID80235434

Created by admin on Sat Dec 16 05:44:30 GMT 2023 , Edited by admin on Sat Dec 16 05:44:30 GMT 2023

PRIMARY

CAS

861709-47-9

Created by admin on Sat Dec 16 05:44:30 GMT 2023 , Edited by admin on Sat Dec 16 05:44:30 GMT 2023

PRIMARY

FDA UNII

W96L2O9I1E

Created by admin on Sat Dec 16 05:44:30 GMT 2023 , Edited by admin on Sat Dec 16 05:44:30 GMT 2023

PRIMARY

PUBCHEM

58853307

Created by admin on Sat Dec 16 05:44:30 GMT 2023 , Edited by admin on Sat Dec 16 05:44:30 GMT 2023

PRIMARY

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Interaction Type:

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Qualification:

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Amount: