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Molecule
Cortisone
CAS: 53-06-5 · C21H28O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53-06-5
- Molecular Formula
- C21H28O5
- Molecular Mass
- 360.45 g/mol
Identifiers
CAS Registry Number
53-06-5
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChI Key
MFYSYFVPBJMHGN-ZPOLXVRWSA-N
InChI
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
Names and Synonyms
- Cortisone Synonym
- Pregn-4-ene-3,11,20-trione, 17,21-dihydroxy- Synonym
- Cortisone Synonym
- 17,21-Dihydroxypregn-4-ene-3,11,20-trione Synonym
- Adrenalex Synonym
- Compound E (cortisone) Synonym
- Cortisate Synonym
- Cortivite Synonym
- Cortogen Synonym
- Cortone Synonym
- 11-Dehydro-17-hydroxycorticosterone Synonym
- 17α,21-Dihydroxy-4-pregnene-3,11,20-trione Synonym
- 17-Hydroxy-11-dehydrocorticosterone Synonym
- 17α-Hydroxy-11-dehydrocorticosterone Synonym
- KE Synonym
- Kendall's compound E Synonym
- Pregn-4-en-17α,21-diol-3,11,20-trione Synonym
- Δ4-Pregnene-17α,21-diol-3,11,20-trione Synonym
- Reichstein's substance Fa Synonym
- Wintersteiner's compound F Synonym
- 17α,21β-Dihydroxy-4-pregnene-3,11,20-trione Synonym
- NSC 9703 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 360.45 g/mol | CAS Common Chemistry |
| 360.45000000000016 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cortisone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C2CCC3C(C(=O)CC4(C)C3CCC4(O)C(=O)CO)C2(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MFYSYFVPBJMHGN-ZPOLXVRWSA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | Cortisone | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 91.67 Ų | RDKit |
| LogP | 1.9898000000000002 | RDKit |
| 1.9898 | RDKit | |
| Molar Refractivity | 94.14260000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7619 | RDKit |
| 0.76 | chempirical lib | |
| Exact Mass | 360.1936739959999 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 |
|---|
200 ppm
180
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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.
External Resources
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MW = 360.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H28O5.
