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Molecule
Fluorometholone Acetate
CAS: 3801-06-7 · C24H31FO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3801-06-7
- Molecular Formula
- C24H31FO5
- Molecular Mass
- 418.51 g/mol
Identifiers
CAS Registry Number
3801-06-7
SMILES
CC(=O)O[C@]1(C(C)=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
YRFXGQHBPBMFHW-SBTZIJSASA-N
InChI
InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1
Names and Synonyms
- Fluorometholone Acetate Synonym
- Pregna-1,4-diene-3,20-dione, 17-(acetyloxy)-9-fluoro-11-hydroxy-6-methyl-, (6α,11β)- Synonym
- Pregna-1,4-diene-3,20-dione, 9-fluoro-11β,17-dihydroxy-6α-methyl-, 17-acetate Synonym
- (6α,11β)-17-(Acetyloxy)-9-fluoro-11-hydroxy-6-methylpregna-1,4-diene-3,20-dione Synonym
- U 17323 Synonym
- 6α-Methyl-9α-fluoro-17-acetoxy-21-deoxyprednisolone Synonym
- Oxylone acetate Synonym
- 6α-Methyl-9α-fluoro-21-desoxyprednisolone-17-acetate Synonym
- Fluorometholone acetate Synonym
- Flarex Synonym
- NSC 47438 Synonym
- Eflone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.51 g/mol | CAS Common Chemistry |
| 418.50500000000017 g/mol | RDKit | |
| 418.505 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(C)CC3C4CCC(OC(=O)C)(C(=O)C)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H31FO5/c1-13-10-19-17-7-9-23(14(2)26,30-15(3)27)22(17,5)12-20(29)24(19,25)21(4)8-6-16(28)11-18(13)21/h6,8,11,13,17,19-20,29H,7,9-10,12H2,1-5H3/t13-,17-,19-,20-,21-,22-,23-,24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YRFXGQHBPBMFHW-SBTZIJSASA-N | CAS Common Chemistry |
| Melting Point | 292-303 °C | CAS Common Chemistry |
| Name | Fluorometholone acetate | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 80.67 Ų | RDKit |
| LogP | 3.494100000000002 | RDKit |
| 3.4941 | RDKit | |
| Molar Refractivity | 108.07980000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7083 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 418.215552312 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 418.51 g/mol. Edit any field — others recompute live.
