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Molecule
Methylprednisone
CAS: 1247-42-3 · C22H28O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1247-42-3
- Molecular Formula
- C22H28O5
- Molecular Mass
- 372.46 g/mol
Identifiers
CAS Registry Number
1247-42-3
SMILES
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO
InChI Key
PIDANAQULIKBQS-RNUIGHNZSA-N
InChI
InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1
Names and Synonyms
- Methylprednisone Common Name
- Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16-methyl-, (16β)- Synonym
- Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16β-methyl- Synonym
- (16β)-17,21-Dihydroxy-16-methylpregna-1,4-diene-3,11,20-trione Synonym
- 17,21-Dihydroxy-16β-methylpregna-1,4-diene-3,11,20-trione Synonym
- Meprednisone Synonym
- 16β-Methylprednisone Synonym
- Bitanisone Synonym
- Deltacortene Beta Synonym
- Betalone Synonym
- Deltisona B Synonym
- Betapred Synonym
- Betapar Synonym
- Betanisona Synonym
- Lepicortin-Beta Synonym
- Methylprednisone Synonym
- Sch 4358 Synonym
- NSC 527579 Synonym
- Beta Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.46 g/mol | CAS Common Chemistry |
| 372.4610000000002 g/mol | RDKit | |
| 372.461 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)CCC3C2C(=O)CC4(C)C3CC(C)C4(O)C(=O)CO)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h6-7,9,12,15-16,19,23,27H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,19+,20-,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PIDANAQULIKBQS-RNUIGHNZSA-N | CAS Common Chemistry |
| Melting Point | 202.5 °C | CAS Common Chemistry |
| Name | Methylprednisone | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 2.0118000000000005 | RDKit |
| 2.0118 | RDKit | |
| Molar Refractivity | 98.59560000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6818 | RDKit |
| 0.68 | chempirical lib | |
| Exact Mass | 372.1936739959999 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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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.
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MW = 372.46 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H28O5.
