Methylprednisolone
Athanor · official
C22H30O5 · 374.5 g/mol
IUPAC name: (6R,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Also called Medrol, Solu-Medrol, glucocorticoid, corticosteroid
Names and identifiers
- IUPAC name
- (6R,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
- Synonyms
- Medrol, Solu-Medrol, glucocorticoid
+ 20 more
corticosteroid, 6beta-methylprednisolone, Methylprednisolone EP impurity H, 6|A-Methylprednisolone, 2RLH33V7DG, 6?-Methylprednisolone, UNII-2RLH33V7DG, Methylprednisolone impurity H [EP], (6R,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one, 11beta,17,21-Trihydroxy-6beta-methylpregna-1,4-diene-3,20-dione, 11beta,17alpha,21-Trihydroxy-6beta-methyl-pregnane-1,4-diene-3,20-dione, Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy-6-methyl-, (6beta,11beta)-, (6R,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one, orb3215844, SCHEMBL21145528, DTXSID10859122, Methylprednisolone related compound H, FM165427, METHYLPREDNISOLONE IMPURITY H [EP IMPURITY], 11.BETA.,17,21-TRIHYDROXY-6.BETA.-METHYLPREGNA-1,4-DIENE-3,20-DIONE
- Molecular formula
- C22H30O5
- Empirical formula
- C22H30O5
- Molecular weight
- 374.5 g/mol
- Exact mass
- 374.20932
- CAS number
- 83-43-2
- PubChem CID
- 92754427
- Canonical SMILES
- CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O
- Isomeric SMILES
- C[C@@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O
- InChI
- InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14+,15+,17+,19-,20+,21+,22+/m1/s1
- InChIKey
- VHRSUDSXCMQTMA-DZDRLISQSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 27
- Rings
- 4
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.73
- H-bond donors
- 3
- H-bond acceptors
- 5
- Rotatable bonds
- 2
- TPSA (Ų)
- 94.8
- Formal charge
- 0
- XLogP3
- 1.9 PubChem
- Complexity
- 754 PubChem
- Stereocenters
- 8 definedCIP: C2: R · C4: S · C5: S · C8: R · C14: S · C17: S · C19: S · C20: R
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C70.56%
- H8.08%
- O21.36%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 1.8 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -3.17 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 4.63 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 374.48
- log P ≤ 5 (Crippen): 1.8
- H-bond donors ≤ 5: 3
- H-bond acceptors ≤ 10: 5
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
No GHS hazard classification was found in the sources.
Safety data sheets on the supplier’s page: BOC Sciences, Biosynth, BLD Pharm.
Always read the supplier’s safety data sheet before working with it.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.