Ellipta

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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

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 Formula	C₅₃H₆₇BrCl₂N₂O₇
Molecular Weight	994.9 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	24
Exact Mass	992.35087 g/mol
Monoisotopic Mass	992.35087 g/mol
Topological Polar Surface Area	121 Å²
Heavy Atom Count	65
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

4 Drug and Medication Information

4.1 Drug Information

1 of 2
Drug Name	Anoro ellipta
PubMed Health	Umeclidinium/Vilanterol (By breathing)
Drug Classes	Mucolytic, Respiratory Agent
Active Ingredient	vilanterol trifenatate; Umeclidinium bromide
Dosage Form	Powder
Route	Inhalation
Strength	eq 0.025mg base/inh; eq 0.0625mg base/inh
Market Status	Prescription
Company	Glaxosmithkline

2 of 2
Drug Name	Anoro ellipta
PubMed Health	Umeclidinium/Vilanterol (By breathing)
Drug Classes	Mucolytic, Respiratory Agent
Active Ingredient	vilanterol trifenatate; Umeclidinium bromide
Dosage Form	Powder
Route	Inhalation
Strength	eq 0.025mg base/inh; eq 0.0625mg base/inh
Market Status	Prescription
Company	Glaxosmithkline