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Molecule
Prednisone Acetate
CAS: 125-10-0 · C23H28O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 125-10-0
- Molecular Formula
- C23H28O6
- Molecular Mass
- 400.47 g/mol
Identifiers
CAS Registry Number
125-10-0
SMILES
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChI Key
MOVRKLZUVNCBIP-RFZYENFJSA-N
InChI
InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
Names and Synonyms
- Prednisone Acetate Common Name
- Pregna-1,4-diene-3,11,20-trione, 21-(acetyloxy)-17-hydroxy- Synonym
- Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-, 21-acetate Synonym
- 21-(Acetyloxy)-17-hydroxypregna-1,4-diene-3,11,20-trione Synonym
- 21-Acetoxy-17α-hydroxypregna-1,4-diene-3,11,20-trione Synonym
- Δ1-Cortisone 21-acetate Synonym
- Delcortin Synonym
- Delta-Corlin Synonym
- Deltalone Synonym
- Ferrosan Synonym
- Nisone Synonym
- Prednisone acetate Synonym
- Prednisone 21-acetate Synonym
- Cortancyl Synonym
- Δ1-Dehydrocortisone acetate Synonym
- NSC 10965 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.47 g/mol | CAS Common Chemistry |
| 400.4710000000002 g/mol | RDKit | |
| 400.471 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C2C(=O)CC4(C)C3CCC4(O)C(=O)COC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MOVRKLZUVNCBIP-RFZYENFJSA-N | CAS Common Chemistry |
| Melting Point | 226 °C (decomp) | CAS Common Chemistry |
| Name | Prednisone acetate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 97.74000000000001 Ų | RDKit |
| 97.74 Ų | RDKit | |
| LogP | 2.3366 | RDKit |
| Molar Refractivity | 103.59580000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6522 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 400.188588616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 400.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H28O6.
