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Vilanterol
CAS: 503068-34-6 | C24H33Cl2NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
503068-34-6
Molecular Formula:
C24H33Cl2NO5
Molecular Mass:
486.44 g/mol
Names and Synonyms:
Vilanterol
1,3-Benzenedimethanol, α1-[[[6-[2-[(2,6-dichlorophenyl)methoxy]ethoxy]hexyl]amino]methyl]-4-hydroxy-, (α1R)-
(α1R)-α1-[[[6-[2-[(2,6-Dichlorophenyl)methoxy]ethoxy]hexyl]amino]methyl]-4-hydroxy-1,3-benzenedimethanol
4-[(R)-2-[[6-[2-(2,6-Dichlorobenzyloxy)ethoxy]hexyl]amino]-1-hydroxyethyl]-2-hydroxymethylphenol
GW 642444X
Vilanterol
GW 642444
Identifiers:
SMILES:
OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O
InChI:
InChI=1S/C24H33Cl2NO5/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/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1
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 | 486.44 g/mol | CAS Common Chemistry |
| 486.43600000000015 g/mol | RDKit | |
| 485.17357851599996 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=CC(Cl)=C1COCCOCCCCCCNCC(O)C2=CC=C(O)C(=C2)CO | CAS Common Chemistry |
| InChI | InChI=1S/C24H33Cl2NO5/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/h5-9,14,24,27-30H,1-4,10-13,15-17H2/t24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DAFYYTQWSAWIGS-DEOSSOPVSA-N | CAS Common Chemistry |
| Name | Vilanterol | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 91.18 Ų | RDKit |
| LogP | 4.608100000000005 | RDKit |
| Molar Refractivity | 127.26410000000003 | RDKit |
