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Methylprednisone
CAS: 1247-42-3 | C22H28O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1247-42-3
Molecular Formula:
C22H28O5
Molecular Mass:
372.46 g/mol
Names and Synonyms:
Methylprednisone
Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16-methyl-, (16β)-
Pregna-1,4-diene-3,11,20-trione, 17,21-dihydroxy-16β-methyl-
(16β)-17,21-Dihydroxy-16-methylpregna-1,4-diene-3,11,20-trione
17,21-Dihydroxy-16β-methylpregna-1,4-diene-3,11,20-trione
Meprednisone
16β-Methylprednisone
Bitanisone
Deltacortene Beta
Betalone
Deltisona B
Betapred
Betapar
Betanisona
Lepicortin-Beta
Methylprednisone
Sch 4358
NSC 527579
Beta
Identifiers:
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:
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
Key Properties
Melting Point
202.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 372.46 g/mol | CAS Common Chemistry |
| 372.4610000000002 g/mol | RDKit | |
| 372.1936739959999 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 |
| Molar Refractivity | 98.59560000000005 | RDKit |
