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Cortisol

Athanor · official

C21H30O5 · 362.5 g/mol

IUPAC name: (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

Also called hydrocortisone, stress hormone, glucocorticoid, Cortef

LipidsDrugs
Open in Athanor
The structure of Cortisol
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-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
Synonyms
hydrocortisone, stress hormone, glucocorticoid
+ 14 more

Cortef, Timodine, DTXSID00242468, RefChem:933077, DTXCID00164959, 11,17,21-Trihydroxypregn-4-ene-3,20-dione, (1R,3aS,3bS,9aR,9bS,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one, Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-, (+-)-, (8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one, SCHEMBL143923, EBC-60026, AKOS030254833, H0533, EN300-20345771

Molecular formula
C21H30O5
Empirical formula
C21H30O5
Molecular weight
362.5 g/mol
Exact mass
362.20932
CAS number
50-23-7
PubChem CID
108888
Canonical SMILES
CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Isomeric SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
InChI
InChI=1S/C21H30O5/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/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16?,18+,19-,20-,21-/m0/s1
InChIKey
JYGXADMDTFJGBT-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)
0.81
H-bond donors
3
H-bond acceptors
5
Rotatable bonds
2
TPSA (Ų)
94.8
Formal charge
0
XLogP3
1.6 PubChem
Complexity
684 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

  • C69.59%
  • H8.34%
  • O22.07%

Isotope pattern

100%362.20923%363.2133.6%364.215365.218

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
1.78 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-3.08 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.35 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 362.47
  • log P ≤ 5 (Crippen): 1.78
  • 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: Enamine, BenchChem, AKos Consulting & Solutions.

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.