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Molecule
(6Α,11Β)-6,9-Difluoro-11,17,21-Trihydroxypregna-1,4-Diene-3,20-Dione
CAS: 806-29-1 · C21H26F2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 806-29-1
- Molecular Formula
- C21H26F2O5
- Molecular Mass
- 396.43 g/mol
Identifiers
CAS Registry Number
806-29-1
SMILES
C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
InChI Key
ABUISBDTYAZRHY-RBKZJGKHSA-N
InChI
InChI=1S/C21H26F2O5/c1-18-5-3-11(25)7-14(18)15(22)8-13-12-4-6-20(28,17(27)10-24)19(12,2)9-16(26)21(13,18)23/h3,5,7,12-13,15-16,24,26,28H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18-,19-,20-,21-/m0/s1
Names and Synonyms
- (6Α,11Β)-6,9-Difluoro-11,17,21-Trihydroxypregna-1,4-Diene-3,20-Dione Synonym
- Pregna-1,4-diene-3,20-dione, 6,9-difluoro-11,17,21-trihydroxy-, (6α,11β)- Synonym
- Pregna-1,4-diene-3,20-dione, 6α,9-difluoro-11β,17,21-trihydroxy- Synonym
- (6α,11β)-6,9-Difluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione Synonym
- 6α,9-Difluoroprednisolone Synonym
- 6α,9α-Difluoroprednisolone Synonym
- NSC 77021 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 396.43 g/mol | CAS Common Chemistry |
| 396.4300000000001 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(F)CC3C4CCC(O)(C(=O)CO)C4(C)CC(O)C32F)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H26F2O5/c1-18-5-3-11(25)7-14(18)15(22)8-13-12-4-6-20(28,17(27)10-24)19(12,2)9-16(26)21(13,18)23/h3,5,7,12-13,15-16,24,26,28H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18-,19-,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ABUISBDTYAZRHY-RBKZJGKHSA-N | CAS Common Chemistry |
| Melting Point | 250-257 °C (decomp) | CAS Common Chemistry |
| Name | (6α,11β)-6,9-Difluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | 1.5977 | RDKit |
| Molar Refractivity | 95.67640000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 396.1748303719999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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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 = 396.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H26F2O5.
