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Molecule
Vilanterol Trifenatate
CAS: 503070-58-4 · C44H49Cl2NO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 503070-58-4
- Molecular Formula
- C44H49Cl2NO7
- Molecular Mass
- 774.78 g/mol
Identifiers
CAS Registry Number
503070-58-4
SMILES
O=C(O)C(c1ccccc1)(c1ccccc1)c1ccccc1.OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O
InChI Key
KLOLZALDXGTNQE-JIDHJSLPSA-N
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
Names and Synonyms
- Vilanterol Trifenatate Synonym
- 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) Synonym
- 4-[(R)-2-[[6-[2-(2,6-Dichlorobenzyloxy)ethoxy]hexyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol triphenylacetate Synonym
- Vilanterol trifenatate Synonym
- GW 642444M Synonym
- Vilanterol triphenylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 774.78 g/mol | CAS Common Chemistry |
| 774.7820000000002 g/mol | RDKit | |
| 774.782 g/mol | RDKit | |
| 774.776 g/mol | chempirical lib | |
| 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 |
| 128.48 Ų | RDKit | |
| LogP | 8.713700000000003 | RDKit |
| 8.7137 | RDKit | |
| 9.52 | chempirical lib | |
| Molar Refractivity | 214.10789999999952 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2955 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 773.2886082680001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 774.78 g/mol. Edit any field — others recompute live.
