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Molecule
Cortisone, 21-Acetate
CAS: 50-04-4 · C23H30O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50-04-4
- Molecular Formula
- C23H30O6
- Molecular Mass
- 402.49 g/mol
Identifiers
CAS Registry Number
50-04-4
SMILES
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChI Key
ITRJWOMZKQRYTA-RFZYENFJSA-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/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1
Names and Synonyms
- Cortisone, 21-Acetate Systematic Name
- Pregn-4-ene-3,11,20-trione, 21-(acetyloxy)-17-hydroxy- Synonym
- Cortisone, 21-acetate Synonym
- Pregn-4-ene-3,11,20-trione, 17,21-dihydroxy-, 21-acetate Synonym
- 21-Acetoxy-17α-hydroxypregn-4-ene-3,11,20-trione Synonym
- 21-Acetoxy-17α-hydroxy-3,11,20-triketopregnene-4 Synonym
- Artriona Synonym
- Biocort Acetate Synonym
- Compound E Acetate Synonym
- Cortelan Synonym
- Cortisone acetate Synonym
- Cortistab Synonym
- Cortisyl Synonym
- Cortone acetate Synonym
- 17,21-Dihydroxypregn-4-ene-3,11,20-trione 21 acetate Synonym
- Irisone acetate Synonym
- 4-Pregnene-17a,21-diol-3,11,20-trione 21-acetate Synonym
- Ricortex Synonym
- Adreson Synonym
- 21-Acetoxy-17-hydroxypregn-4-ene-3,11,20-trione Synonym
- Incortin Synonym
- Scheroson Synonym
- Corlin Synonym
- Cortadren Synonym
- Cortisyl Artriona Synonym
- NSC 49420 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.49 g/mol | CAS Common Chemistry |
| 402.48700000000025 g/mol | RDKit | |
| 402.487 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C)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/h10,16-17,20,28H,4-9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ITRJWOMZKQRYTA-RFZYENFJSA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | Cortisone, 21-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 | 2.560600000000001 | RDKit |
| 2.5606 | RDKit | |
| Molar Refractivity | 103.68980000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7391 | RDKit |
| 0.74 | 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 402.49 g/mol. Edit any field — others recompute live.
