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Molecule
Prednisone
CAS: 53-03-2 · C21H26O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53-03-2
- Molecular Formula
- C21H26O5
- Molecular Mass
- 358.43 g/mol
Identifiers
CAS Registry Number
53-03-2
SMILES
C[C@]12C=CC(=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
XOFYZVNMUHMLCC-ZPOLXVRWSA-N
InChI
InChI=1S/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
Names and Synonyms
- Prednisone Synonym
- Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy- Synonym
- 17,21-Dihydroxypregna-1,4-diene-3,11,20-trione Synonym
- Ancortone Synonym
- Bicortone Synonym
- Colisone Synonym
- Δ1-Cortisone Synonym
- Dacortin Synonym
- Decortancyl Synonym
- Decortisyl Synonym
- Δ1-Dehydrocortisone Synonym
- 1-Dehydrocortisone Synonym
- Dekortin Synonym
- Delta E Synonym
- Delta-Cortelan Synonym
- Deltacortisone Synonym
- Deltacortone Synonym
- Deltasone Synonym
- Deltisone Synonym
- Deltra Synonym
- Di-Adreson Synonym
- 17α,21-Dihydroxy-1,4-pregnadiene-3,11,20-trione Synonym
- Encortone Synonym
- Enkorton Synonym
- Hostacortin Synonym
- Metacortandracin Synonym
- Meticorten Synonym
- Paracort Synonym
- Prednisone Synonym
- 1,4-Pregnadiene-17α,21-diol-3,11,20-trione Synonym
- Supercortil Synonym
- Ultracorten Synonym
- Ultracortene Synonym
- Encorton Synonym
- 1,2-Dehydrocortisone Synonym
- Dehydrocortisone Synonym
- Δ-Cortisone Synonym
- 17,21-Dihydroxypregn-1,4-diene-3,11,20-trione Synonym
- NSC 10023 Synonym
- Cortidelt Synonym
- Prednison Synonym
- Deltison Synonym
- Rectodelt Synonym
- Prednitone Synonym
- Me-Korti Synonym
- Prednicorm Synonym
- Cartancyl Synonym
- Uniplen Synonym
- Prednicort Synonym
- Liquid Pred Synonym
- Pehacort Synonym
- Adasone Synonym
- Drazone Synonym
- Apo-Prednisone Synonym
- Winpred Synonym
- Econosone Synonym
- Fernisone Synonym
- Delta-Dome Synonym
- Nisona Synonym
- Deltisona Synonym
- Panafcort Synonym
- Prednicot Synonym
- Deltacortene Synonym
- Dacorten Synonym
- Prednidib Synonym
- Sterapred Synonym
- Cordrol Synonym
- Prednicen M Synonym
- Panasol Synonym
- Predniment Synonym
- Cortan Synonym
- Dellacort Synonym
- Dellacort A Synonym
- Sone Synonym
- Orasone Synonym
- Delcortin Synonym
- Decortin Synonym
- Parmenison Synonym
- Pulmison Synonym
- Nurison Synonym
- Retrocortine Synonym
- Pronison Synonym
- Prednilonga Synonym
- 17α,21-Dihydroxypregn-1,4-dien-3,11,20-trione Synonym
- Prednidone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.43 g/mol | CAS Common Chemistry |
| 358.43400000000014 g/mol | RDKit | |
| 358.434 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C2C(=O)CC4(C)C3CCC4(O)C(=O)CO)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XOFYZVNMUHMLCC-ZPOLXVRWSA-N | CAS Common Chemistry |
| Melting Point | 234 °C (decomp) | CAS Common Chemistry |
| Name | Prednisone | 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 | 1.7658 | RDKit |
| Molar Refractivity | 94.04860000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 358.1780239319999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 358.43 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H26O5.
