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Molecule
Methylprednisolone Acetate
CAS: 53-36-1 · C24H32O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53-36-1
- Molecular Formula
- C24H32O6
- Molecular Mass
- 416.51 g/mol
Identifiers
CAS Registry Number
53-36-1
SMILES
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
InChI Key
PLBHSZGDDKCEHR-LFYFAGGJSA-N
InChI
InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1
Names and Synonyms
- Methylprednisolone Acetate Synonym
- Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-11,17-dihydroxy-6-methyl-, (6α,11β)- Synonym
- Pregna-1,4-diene-3,20-dione, 11β,17,21-trihydroxy-6α-methyl-, 21-acetate Synonym
- (6α,11β)-21-(Acetyloxy)-11,17-dihydroxy-6-methylpregna-1,4-diene-3,20-dione Synonym
- Depo-Medrol Synonym
- Medrol acetate Synonym
- 6α-Methylprednisolone acetate Synonym
- Urbason Crystal Suspension Synonym
- MPA Synonym
- Methylprednisolone acetate Synonym
- U 8210 Synonym
- Methylprednisolone 21-acetate Synonym
- 6α-Methylprednisolone 21-acetate Synonym
- 21-Acetoxy-11β,17-dihydroxy-6α-methylpregna-1,4-diene-3,20-dione Synonym
- Depo-methylprednisolone Synonym
- 6-Methylprednisolone acetate Synonym
- Depo-Medrate Synonym
- Depo-Medrone Synonym
- DepMedalone 40 Synonym
- Vetacortyl Synonym
- DepMedalone 80 Synonym
- Mepred Synonym
- NSC 48985 Synonym
- 11β,17α,21-Trihydroxy-6α-methylpregna-1,4-diene-3,20-dione 21-acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.51 g/mol | CAS Common Chemistry |
| 416.5140000000002 g/mol | RDKit | |
| 416.514 g/mol | RDKit | |
| Canonical SMILES | O=C1C=CC2(C(=C1)C(C)CC3C4CCC(O)(C(=O)COC(=O)C)C4(C)CC(O)C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H32O6/c1-13-9-16-17-6-8-24(29,20(28)12-30-14(2)25)23(17,4)11-19(27)21(16)22(3)7-5-15(26)10-18(13)22/h5,7,10,13,16-17,19,21,27,29H,6,8-9,11-12H2,1-4H3/t13-,16-,17-,19-,21+,22-,23-,24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PLBHSZGDDKCEHR-LFYFAGGJSA-N | CAS Common Chemistry |
| Melting Point | 205-208 °C | CAS Common Chemistry |
| Name | Methylprednisolone acetate | CAS Common Chemistry |
| Heavy Atom Count | 30 | 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 | 2.3744000000000005 | RDKit |
| 2.3744 | RDKit | |
| Molar Refractivity | 109.14260000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7083 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 416.21988874399995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 416.51 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H32O6.
