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

Details

Stereochemistry ABSOLUTE
Molecular Formula C24H31Cl2NO6
Molecular Weight 500.412
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 5-((1R)-2-((6-(2-((2,6-DICHLOROPHENYL)METHOXY)ETHOXY)HEXYL)AMINO)-1-HYDROXYETHYL)-2-HYDROXYBENZOIC ACID

SMILES

O[C@@H](CNCCCCCCOCCOCC1=C(Cl)C=CC=C1Cl)C2=CC(C(O)=O)=C(O)C=C2

InChI

InChIKey=FHAUKZZZXTXUJN-QHCPKHFHSA-N
InChI=1S/C24H31Cl2NO6/c25-20-6-5-7-21(26)19(20)16-33-13-12-32-11-4-2-1-3-10-27-15-23(29)17-8-9-22(28)18(14-17)24(30)31/h5-9,14,23,27-29H,1-4,10-13,15-16H2,(H,30,31)/t23-/m0/s1

HIDE SMILES / InChI

Molecular Formula C24H31Cl2NO6
Molecular Weight 500.412
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 Dec 16 16:08:09 GMT 2023
Edited
by admin
on Sat Dec 16 16:08:09 GMT 2023
Record UNII
BUJ94A3L43
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
5-((1R)-2-((6-(2-((2,6-DICHLOROPHENYL)METHOXY)ETHOXY)HEXYL)AMINO)-1-HYDROXYETHYL)-2-HYDROXYBENZOIC ACID
Systematic Name English
VILANTEROL METABOLITE M16
Common Name English
BENZOIC ACID, 5-((1R)-2-((6-(2-((2,6-DICHLOROPHENYL)METHOXY)ETHOXY)HEXYL)AMINO)-1-HYDROXYETHYL)-2-HYDROXY-
Systematic Name English
Code System Code Type Description
CAS
1463889-97-5
Created by admin on Sat Dec 16 16:08:09 GMT 2023 , Edited by admin on Sat Dec 16 16:08:09 GMT 2023
PRIMARY
PUBCHEM
156596409
Created by admin on Sat Dec 16 16:08:09 GMT 2023 , Edited by admin on Sat Dec 16 16:08:09 GMT 2023
PRIMARY
FDA UNII
BUJ94A3L43
Created by admin on Sat Dec 16 16:08:09 GMT 2023 , Edited by admin on Sat Dec 16 16:08:09 GMT 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
PLASMA