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Vilanterol Trifenatate-d4

CAT: 0572-TRC-V260002-0.5MGSize: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V260002-0.5MGSize:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2021249-10-3
Synonyms
Benzeneacetic acid, α,α-diphenyl-, compd. with (α1R)-α1-[[[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexyl]amino]methyl]-4-hydroxy-1,3-benzenedimethanol-d4;
Hazard Statement
Suspected of damaging fertility or the unborn child; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
OC1=C(CO)C=C([C@@H](O)CNCCCCCCOC([2H])([2H])C([2H])([2H])OCC2=C(Cl)C=CC=C2Cl)C=C1.O=C(O)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5
Molecular Formula
C44H45D4Cl2NO7
Molecular Weight
778.79
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/i12D2,13D2;
Additionnal Information
IUPAC name: (R)-4-(2-((6-(2-((2,6-dichlorobenzyl)oxy)ethoxy-1,1,2,2-d4)hexyl)amino)-1-hydroxyethyl)-2-(hydroxymethyl)phenol 2,2,2-triphenylacetate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Vilanterol Trifenatate-d4
CAS Number2021249-10-3
PubChem CID156588962
IUPAC Name2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[6-[1,1,2,2-tetradeuterio-2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexylamino]ethyl]phenol;2,2,2-triphenylacetic acid
Molecular FormulaC44H49Cl2NO7
Molecular Weight778.8
Topological Polar Surface Area128
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count20
Heavy Atom Count54
Formal Charge0
Complexity778
SMILES
[2H]C([2H])(C([2H])([2H])OCC1=C(C=CC=C1Cl)Cl)OCCCCCCNC[C@@H](C2=CC(=C(C=C2)O)CO)O.C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O
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/i12D2,13D2;
InChIKey
KLOLZALDXGTNQE-UCSYHREKSA-N
Chemical Structure
2D Structure
2D structure of Vilanterol Trifenatate-d4
CAS: 2021249-10-3
CID: 156588962
Formula: C44H49Cl2NO7
MW: 778.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight778.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count8
Rotatable Bond Count20
Exact Mass777.3137153
Monoisotopic Mass777.3137153
Topological Polar Surface Area128 Ų
Heavy Atom Count54
Formal Charge0
Complexity778
Isotope Atom Count4
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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