Prednisone

Athanor · official

C₂₁H₂₆O₅ · 358.4 g/mol

IUPAC name: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione

Also called Deltasone, corticosteroid

Drugs Lipids

Open in Athanor

Drawn from its SMILES with RDKit

DangerMay damage fertility or the unborn child · Suspected of damaging fertility or the unborn child · Causes damage to organs through prolonged or repeated exposure · May causes damage to organs through prolonged or repeated exposure

Names and identifiers

IUPAC name: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione
Synonyms: Deltasone, corticosteroid, Dehydrocortisone
+ 36 more
Decortin, Meticorten, Metacortandracin, Supercortil, Paracort, Deltacortisone, Colisone, Decortisyl, Prednison, Orasone, 1,2-Dehydrocortisone, Di-Adreson, Ancortone, Bicortone, Decortancyl, Deltacortone, Hostacortin, Prednilonga, Servisone, Sterapred, Dacortin, Deltison, Encorton, Lodotra, Cortan, Delta-Cortelan, Prednicen-M, Delta-Dome, Ultracortene, Cortidelt, Dekortin, Delta E, Enkorton, Lisacort, Prednizon, Pronison
Molecular formula: C₂₁H₂₆O₅
Empirical formula: C₂₁H₂₆O₅
Molecular weight: 358.4 g/mol
Exact mass: 358.17802
CAS number: 53-03-2
PubChem CID: 5865
Canonical SMILES: CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C
Isomeric SMILES: C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C
InChI: InChI=1S/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
InChIKey: XOFYZVNMUHMLCC-ZPOLXVRWSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: White to practically white, crystalline powder[2]
2 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Prednisone is an odorless white crystalline powder. (NTP, 1992) [1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–shown White to practically white, crystalline powder [2] Hazardous Substances Data Bank (HSDB)cites Osol, A. and J.E. Hoover, et al. (eds.). Remington's Pharmaceutical Sciences. 15th ed. Easton, Pennsylvania: Mack Publishing Co., 1975., p. 897
Odor: Odorless[2]
Melting point: 233 to 235 °C (451 to 455 °F) (DEC) (NTP, 1992)[1]
Solubility in water: Very slightly soluble (NTP, 1992)[1]
log P: log Kow = 1.46[2]

Value	As written	Source
–	Prednisone is an odorless white crystalline powder. (NTP, 1992)	[1] CAMEO Chemicalscites National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.
–shown	White to practically white, crystalline powder	[2] Hazardous Substances Data Bank (HSDB)cites Osol, A. and J.E. Hoover, et al. (eds.). Remington's Pharmaceutical Sciences. 15th ed. Easton, Pennsylvania: Mack Publishing Co., 1975., p. 897

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms: 26
Rings: 4
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.67
H-bond donors: 2
H-bond acceptors: 5
Rotatable bonds: 2
TPSA (Å²): 91.7
Formal charge: 0
XLogP3: 1.5 PubChem
Complexity: 764 PubChem
Stereocenters: 6 definedCIP: C2: S · 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

C70.37%
H7.31%
O22.32%

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: 1.77 Crippen (Wildman and Crippen 1999)
log S (water solubility): -3.04 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 4.39 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 358.43
log P ≤ 5 (Crippen): 1.77
H-bond donors ≤ 5: 2
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

Danger

Most widely reported: 169 company reports to ECHA. Source [3].

Health hazard

H360May damage fertility or the unborn child (33.7% of reports)
H361Suspected of damaging fertility or the unborn child (65.1% of reports)
H372Causes damage to organs through prolonged or repeated exposure (32% of reports)
H373May causes damage to organs through prolonged or repeated exposure (20.1% of reports)

Precautionary statements: P203, P260, P264, P270, P280, P318, P319, P405, P501

View all classifications (2)

[3] European Chemicals Agency (ECHA) · 169 reports · DangerH360, H361, H372, H373
[2] Hazardous Substances Data Bank (HSDB) · WarningH361

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]

Storage

Keep container tightly closed in a dry and well-ventilated place.[2]
Prednisone tablets should be stored in well closed containers at a temperature less than 40 °C, preferably between 15-30 °C. Prednisone syrup should be stored in tight containers. Prednisone oral solution and oral concentrate solution should be stored in tight containers at 15-30 °C.[2]

Incompatibilities

Incompatible materials: Strong oxidizing agents[2]

Safety data sheets on the supplier’s page: MedChemexpress MCE, Sigma-Aldrich, AKos Consulting & Solutions.

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

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

[1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[3]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[5]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[6]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
[7]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.