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Molecule
Desoximetasone
CAS: 382-67-2 · C22H29FO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 382-67-2
- Molecular Formula
- C22H29FO4
- Molecular Mass
- 376.47 g/mol
Identifiers
CAS Registry Number
382-67-2
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
InChI Key
VWVSBHGCDBMOOT-IIEHVVJPSA-N
InChI
InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1
Names and Synonyms
- Desoximetasone Synonym
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11,21-dihydroxy-16-methyl-, (11β,16α)- Synonym
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,21-dihydroxy-16α-methyl- Synonym
- (11β,16α)-9-Fluoro-11,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione Synonym
- 9α-Fluoro-11β,21-dihydroxy-16α-methylpregna-1,4-diene-3,20-dione Synonym
- 17-Desoximethasone Synonym
- Deoxymethasone Synonym
- 9-Fluoro-16α-methyl-Δ1-corticosterone Synonym
- 17-Deoxymethasone Synonym
- Desoximetasone Synonym
- A 41304 Synonym
- R 2113 Synonym
- Topicorte Synonym
- Topisolon Synonym
- Desoxymetasone Synonym
- Desoxymethasone Synonym
- Desoximethasone Synonym
- 17-Deoxydexamethasone Synonym
- A 41-304 Synonym
- Esperson Synonym
- Stidex Synonym
- HOE 304 Synonym
- Topicort Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.47 g/mol | CAS Common Chemistry |
| 376.4680000000002 g/mol | RDKit | |
| 376.468 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CC(C)C(C(=O)CO)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H29FO4/c1-12-8-16-15-5-4-13-9-14(25)6-7-21(13,3)22(15,23)18(27)10-20(16,2)19(12)17(26)11-24/h6-7,9,12,15-16,18-19,24,27H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,18+,19-,20+,21+,22+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VWVSBHGCDBMOOT-IIEHVVJPSA-N | CAS Common Chemistry |
| Melting Point | 217 °C | CAS Common Chemistry |
| Name | Desoximetasone | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.7808000000000015 | RDKit |
| 2.7808 | RDKit | |
| Molar Refractivity | 98.48460000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7273 | RDKit |
| 0.73 | chempirical lib | |
| Exact Mass | 376.20498762799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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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.
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MW = 376.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H29FO4.
