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Vilanterol Trifenatate
CAS: 503070-58-4 | C44H49Cl2NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
503070-58-4
Molecular Formula:
C44H49Cl2NO7
Molecular Mass:
774.78 g/mol
Names and Synonyms:
Vilanterol Trifenatate
Benzeneacetic acid, α,α-diphenyl-, compd. with (α1R)-α1-[[[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexyl]amino]methyl]-4-hydroxy-1,3-benzenedimethanol (1:1)
4-[(R)-2-[[6-[2-(2,6-Dichlorobenzyloxy)ethoxy]hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol triphenylacetate
Vilanterol trifenatate
GW 642444M
Vilanterol triphenylacetate
Identifiers:
SMILES:
O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O
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
Key Properties
Melting Point
131.9-134.2 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 774.78 g/mol | CAS Common Chemistry |
| 774.7820000000002 g/mol | RDKit | |
| 773.2886082680001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3.ClC1=CC=CC(Cl)=C1COCCOCCCCCCNCC(O)C2=CC=C(O)C(=C2)CO | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=KLOLZALDXGTNQE-JIDHJSLPSA-N | CAS Common Chemistry |
| Melting Point | 131.9-134.2 °C | CAS Common Chemistry |
| Name | Vilanterol trifenatate | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 128.48000000000002 Ų | RDKit |
| LogP | 8.713700000000003 | RDKit |
| Molar Refractivity | 214.10789999999952 | RDKit |
