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Vilanterol trifenatate

CAT: 0607-B1006-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-B1006-25Size:25 mg
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Description
β2-AR agonist
CAS Number
503070-58-4
Product Name Alternative
4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid
Field of Research
GPCR G protein Adrenergic Receptor
Purity
0.9948
Solubility
insoluble in H2O; ≥158.4 mg/mL in DMSO; ≥7.84 mg/mL in ETOH with gentle warming and ultrasonic
Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O.C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O)Cl
Molecular Formula
C44H49Cl2NO7
Molecular Weight
774.77
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Vilanterol Trifenatate

Vilanterol trifenate is a triphenylacetate salt obtained by combining vilanterol with one equivalent of triphenylacetic acid. Used in combination with fluticasone furoate for treatment of bronchospasm associated with chronic obstructive pulmonary disease. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains a vilanterol(1+).

CAS Number503070-58-4
PubChem CID44482554
IUPAC Name4-[(1R)-2-[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol;2,2,2-triphenylacetic acid
Molecular FormulaC44H49Cl2NO7
Molecular Weight774.8
Topological Polar Surface Area128
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count20
Heavy Atom Count54
Formal Charge0
Complexity778
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O.C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNC[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl
InChI
InChI=1S/C24H33Cl2NO5.C20H16O2/c25-21-6-5-7-22(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;21-19(22)20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h5-9,14,24,27-30H,1-4,10-13,15-17H2;1-15H,(H,21,22)/t24-;/m0./s1
InChIKey
KLOLZALDXGTNQE-JIDHJSLPSA-N
Chemical Structure
2D Structure
2D structure of Vilanterol Trifenatate
CAS: 503070-58-4
CID: 44482554
Formula: C44H49Cl2NO7
MW: 774.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight774.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count20
Exact Mass773.2886083
Monoisotopic Mass773.2886083
Topological Polar Surface Area128 Ų
Heavy Atom Count54
Formal Charge0
Complexity778
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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CatalogName
M21986-01Vilanterol trifenatate
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HY-14300AS-01Vilanterol-d4 (trifenatate)
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A15998-100Vilanterol trifenatate 100mg
A15998-50Vilanterol trifenatate 50mg
A15998-10Vilanterol trifenatate 10mg
A15998-5Vilanterol trifenatate 5mg
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