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Prednisolone

Athanor · official

C21H28O5 · 360.4 g/mol

IUPAC name: (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

Also called Prelone, Orapred, corticosteroid

DrugsLipids
Open in Athanor
The structure of Prednisolone
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Synonyms
Prelone, Orapred, corticosteroid
+ 12 more

(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one, SCHEMBL3234, SCHEMBL11040332, OIGNJSKKLXVSLS-KZUKIWJVSA-N, EBC-68021, AKOS025117367, (1R,3aS,3bS,9aR,9bS,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one, AS-13379, BP-30204, 1,4-pregnadiene-11 ,17,21-triol-3,20-dione, EN300-20337969, (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one

Molecular formula
C21H28O5
Empirical formula
C21H28O5
Molecular weight
360.4 g/mol
Exact mass
360.19367
CAS number
50-24-8
PubChem CID
11245343
Canonical SMILES
CC12CC(C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C)O
Isomeric SMILES
C[C@]12CC([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
InChI
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16?,18+,19-,20-,21-/m0/s1
InChIKey
OIGNJSKKLXVSLS-KZUKIWJVSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
26
Rings
4
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.71
H-bond donors
3
H-bond acceptors
5
Rotatable bonds
2
TPSA (Ų)
94.8
Formal charge
0
XLogP3
1.6 PubChem
Complexity
724 PubChem
Stereocenters
6 defined, 1 undefinedCIP: C2: S · C4: undefined · C6: S · C7: S · C16: R · C18: S · C21: 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

  • C69.98%
  • H7.83%
  • O22.19%

Isotope pattern

100%360.19423%361.1973.6%362.200363.202

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
1.56 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-2.92 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.42 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 360.45
  • log P ≤ 5 (Crippen): 1.56
  • 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: BroadPharm, BenchChem, Enamine.

Always read the supplier’s safety data sheet before working with it.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  2. ·Literature on PubChem

Data last updated 2026-10-14.