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Molecule
Prednisolone Acetate
CAS: 52-21-1 · C23H30O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 52-21-1
- Molecular Formula
- C23H30O6
- Molecular Mass
- 402.49 g/mol
Identifiers
CAS Registry Number
52-21-1
SMILES
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChI Key
LRJOMUJRLNCICJ-JZYPGELDSA-N
InChI
InChI=1S/C23H30O6/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/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1
Names and Synonyms
- Prednisolone Acetate Common Name
- Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-, (11β)- Synonym
- Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-, 21-acetate Synonym
- (11β)-21-(Acetyloxy)-11,17-dihydroxypregna-1,4-diene-3,20-dione Synonym
- Meticortelone acetate Synonym
- Nisolone Synonym
- Prednisolone 21-acetate Synonym
- Supercortyl Synonym
- 11β,17α,21-Trihydroxypregna-1,4-diene-3,20-dione 21-acetate Synonym
- Prednisolone acetate Synonym
- 21-Acetoxy-11β,17-dihydroxypregna-1,4-diene-3,20-dione Synonym
- Prenema Synonym
- Cormalone Synonym
- Cortipred Synonym
- Deltilen Synonym
- Prediacortin Synonym
- Predicort Synonym
- Prednelan N Synonym
- Prednidoren Synonym
- Inflanefran Forte Synonym
- Hydroprednisone acetate Synonym
- Pred-Forte Synonym
- 21-(Acetoxy)-11β,17α-dihydroxypregna-1,4-diene-3,20-dione Synonym
- Econopred Synonym
- Predalone 50 Synonym
- Ak-Tate Synonym
- Meticotelone acetate Synonym
- Inflanefran Synonym
- Pred Mild Synonym
- NSC 10966 Synonym
- Falcon Synonym
- Falcon (steroid) Synonym
- EconoPred Plus Synonym
- Omnipred Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.49 g/mol | CAS Common Chemistry |
| 402.48700000000014 g/mol | RDKit | |
| 402.487 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C4CCC(O)(C(=O)COC(=O)C)C4(C)CC(O)C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H30O6/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/h6,8,10,16-18,20,26,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LRJOMUJRLNCICJ-JZYPGELDSA-N | CAS Common Chemistry |
| Melting Point | 238 °C (decomp) | CAS Common Chemistry |
| Name | Prednisolone acetate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 100.90000000000002 Ų | RDKit |
| 100.9 Ų | RDKit | |
| LogP | 2.1284 | RDKit |
| Molar Refractivity | 104.59560000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6957 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 402.20423868 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
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 = 402.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H30O6.
