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Molecule
Flucortolone
CAS: 152-97-6 · C22H29FO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 152-97-6
- Molecular Formula
- C22H29FO4
- Molecular Mass
- 376.47 g/mol
Identifiers
CAS Registry Number
152-97-6
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO
InChI Key
GAKMQHDJQHZUTJ-ULHLPKEOSA-N
InChI
InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1
Names and Synonyms
- Flucortolone Synonym
- Pregna-1,4-diene-3,20-dione, 6-fluoro-11,21-dihydroxy-16-methyl-, (6α,11β,16α)- Synonym
- Pregna-1,4-diene-3,20-dione, 6α-fluoro-11β,21-dihydroxy-16α-methyl- Synonym
- (6α,11β,16α)-6-Fluoro-11,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione Synonym
- SH 742 Synonym
- Flucortolone Synonym
- Fluocortolon Synonym
- Fluocortolone Synonym
- 6α-Fluoro-11β,21-dihydroxy-16α-methylpregna-1,4-diene-3,20-dione Synonym
- 6α-Fluoro-16α-methyl-Δ1-corticosterone Synonym
- 6α-Fluoro-16α-methyl-Δ1,4-pregnadiene-11β,21-diol-3,20-dione Synonym
- 6α-Fluoro-16α-methyl-1,4-pregnadiene-11β,21-diol-3,20-dione Synonym
- 16α-Methyl-6α-fluoro-Δ1,4-pregnadien-11β,21-diol-3,20-dione Synonym
- Ultralan oral 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)C(F)CC3C4CC(C)C(C(=O)CO)C4(C)CC(O)C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H29FO4/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-21(15,2)20(13)17(26)9-22(14,3)19(11)18(27)10-24/h4-5,7,11,13-14,16-17,19-20,24,26H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20-,21+,22+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GAKMQHDJQHZUTJ-ULHLPKEOSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Name | Flucortolone | 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 | 2.6367000000000016 | RDKit |
| 2.6367 | RDKit | |
| Molar Refractivity | 98.41460000000005 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 376.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H29FO4.
