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Molecule
U 8614
CAS: 426-13-1 · C22H29FO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 426-13-1
- Molecular Formula
- C22H29FO4
- Molecular Mass
- 376.47 g/mol
Identifiers
CAS Registry Number
426-13-1
SMILES
CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
InChI Key
FAOZLTXFLGPHNG-KNAQIMQKSA-N
InChI
InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1
Names and Synonyms
- U 8614 Synonym
- Fluorometholone Synonym
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11,17-dihydroxy-6-methyl-, (6α,11β)- Synonym
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,17-dihydroxy-6α-methyl- Synonym
- (6α,11β)-9-Fluoro-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione Synonym
- 21-Desoxy-9α-fluoro-6-methylprednisolone Synonym
- 9α-Fluoro-11β,17α-dihydroxy-6α-methylpregna-1,4-diene-3,20-dione Synonym
- Fluorometholone Synonym
- 6α-Methyl-9α-fluoro-21-desoxyprednisolone Synonym
- 6α-Methyl-9α-fluoro-11β,17α-dihydroxypregna-1,4-diene-3,20-dione Synonym
- Oxylone Synonym
- Cortilet Synonym
- Delmeson Synonym
- NSC-33001 Synonym
- Flumetholone Synonym
- FML Synonym
- Fluormetholon Synonym
- FML SOP Synonym
- Fluaton Synonym
- FML Forte Synonym
- Loticort Synonym
- FML Liquifilm Synonym
- Fluor-Op Synonym
- Efflumidex Synonym
- Flumetholon Synonym
- Ursnon Synonym
- Fluaton PVA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.47 g/mol | CAS Common Chemistry |
| 376.46800000000013 g/mol | RDKit | |
| 376.468 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(C)CC3C4CCC(O)(C(=O)C)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FAOZLTXFLGPHNG-KNAQIMQKSA-N | CAS Common Chemistry |
| Melting Point | 297 °C | CAS Common Chemistry |
| Name | Fluorometholone | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.923300000000001 | RDKit |
| 2.9233 | RDKit | |
| Molar Refractivity | 98.53260000000003 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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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 376.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H29FO4.
