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Chemistry

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Also known as: Umeclidinium/vilanterol, Vilanterol / umeclidinium, Umeclidinium and vilanterol, Umeclidinium bromide / vilanterol, Umeclidinium bromide and vilanterol, Gsk 573719
Molecular Formula
C53H67BrCl2N2O7
Molecular Weight
994.9  g/mol
InChI Key
MDHKCIIEVIPVLU-JERHFGHZSA-M

Ellipta
1 2D Structure

Ellipta

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;diphenyl-[1-(2-phenylmethoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl]methanol;bromide
2.1.2 InChI
InChI=1S/C29H34NO2.C24H33Cl2NO5.BrH/c31-29(26-12-6-2-7-13-26,27-14-8-3-9-15-27)28-16-19-30(20-17-28,21-18-28)22-23-32-24-25-10-4-1-5-11-25;25-21-6-5-7-22(26)20(21)17-32-13-12-31-11-4-2-1-3-10-27-15-24(30)18-8-9-23(29)19(14-18)16-28;/h1-15,31H,16-24H2;5-9,14,24,27-30H,1-4,10-13,15-17H2;1H/q+1;;/p-1/t;24-;/m.0./s1
2.1.3 InChI Key
MDHKCIIEVIPVLU-JERHFGHZSA-M
2.1.4 Canonical SMILES
C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5.C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O)Cl.[Br-]
2.1.5 Isomeric SMILES
C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5.C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNC[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl.[Br-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Umeclidinium/vilanterol

2. Vilanterol / Umeclidinium

3. Umeclidinium And Vilanterol

4. Umeclidinium Bromide / Vilanterol

5. Umeclidinium Bromide And Vilanterol

6. Gsk 573719

7. Umeclidinium Bromide Mixture With Vilanterol

8. S900006130

2.3 Create Date
2013-04-19
3 Chemical and Physical Properties
Molecular Weight 994.9 g/mol
Molecular Formula C53H67BrCl2N2O7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count24
Exact Mass992.35087 g/mol
Monoisotopic Mass992.35087 g/mol
Topological Polar Surface Area121 Ų
Heavy Atom Count65
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3
4 Drug and Medication Information
4.1 Drug Information
1 of 2  
Drug NameAnoro ellipta
PubMed HealthUmeclidinium/Vilanterol (By breathing)
Drug ClassesMucolytic, Respiratory Agent
Active Ingredientvilanterol trifenatate; Umeclidinium bromide
Dosage FormPowder
RouteInhalation
Strengtheq 0.025mg base/inh; eq 0.0625mg base/inh
Market StatusPrescription
CompanyGlaxosmithkline

2 of 2  
Drug NameAnoro ellipta
PubMed HealthUmeclidinium/Vilanterol (By breathing)
Drug ClassesMucolytic, Respiratory Agent
Active Ingredientvilanterol trifenatate; Umeclidinium bromide
Dosage FormPowder
RouteInhalation
Strengtheq 0.025mg base/inh; eq 0.0625mg base/inh
Market StatusPrescription
CompanyGlaxosmithkline

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