Aldosterone
Athanor · official
C21H28O5 · 360.4 g/mol
IUPAC name: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
Also called mineralocorticoid, electrolyte hormone
Names and identifiers
- IUPAC name
- (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde
- Synonyms
- mineralocorticoid, electrolyte hormone, (+)-Aldosterone
+ 37 more
Aldosterona, Aldosteronum, 11beta,21-Dihydroxy-3,20-diketo-4-pregnen-18-al, 11beta,21-Dihydroxypregn-4-ene-3,18,20-trione, (11BETA)-11,21-DIHYDROXY-3,20-DIOXOPREGN-4-EN-18-AL, 11beta,21-dihydroxy-3,20-dioxopregn-4-en-18-al, (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde, NSC-73856, 11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al, 11beta,21-dihydroxy-3,20-dioxo-pregn-4-ene-18-al, 4964P6T9RB, DTXSID7022419, CHEBI:27584, NSC73856, (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta(a)phenanthrene-13-carbaldehyde, RefChem:553942, DTXCID902419, H02AA01, (2R,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo(8.7.0.02,7.011,15)heptadec-6-ene-15-carbaldehyde, 200-139-9, Aldocortin, Electrocortin, Aldocortene, Aldocorten, Elektrocortin, d-Aldosterone, Reichstein X, 18-Oxocorticosterone, [3H]aldosterone, 11beta,21-Dihydroxy-3,20-diketopregn-4-ene-18-al, 18-Formyl-11beta,21-dihydroxy-4-pregnene-3,20-dione, Pregn-4-en-18-al, 11,21-dihydroxy-3,20-dioxo-, (11b)-, NSC 73856, Aldosterone (Standard), 11beta,21-Dihydroxy-3,20-dioxo-4-pregnen-18-al, 18,11-halbacetal, Aldosterone (INN), 11.beta.,21-Dihydroxypregn-4-ene-3,18,20-trione
- Molecular formula
- C21H28O5
- Empirical formula
- C21H28O5
- Molecular weight
- 360.4 g/mol
- Exact mass
- 360.19367
- CAS number
- 52-39-1
- PubChem CID
- 5839
- Canonical SMILES
- CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C=O)O
- Isomeric SMILES
- C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O
- InChI
- InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1
- InChIKey
- PQSUYGKTWSAVDQ-ZVIOFETBSA-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)
- 0.76
- H-bond donors
- 2
- H-bond acceptors
- 5
- Rotatable bonds
- 3
- TPSA (Ų)
- 91.7
- Formal charge
- 0
- XLogP3
- 1.1 PubChem
- Complexity
- 682 PubChem
- Stereocenters
- 7 definedCIP: C2: R · C11: S · C12: S · C13: R · C16: R · C17: R · C20: S
- 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
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
- 1.85 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -3.04 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 4.64 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): 1.85
- 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
No GHS hazard classification was found in the sources.
Safety data sheets on the supplier’s page: Achemtek, LGC Standards, AA BLOCKS.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · 100%_DMSO)
- 1H-13C NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · 100%_DMSO)
- GC-MSHuman Metabolome Database (HMDB) (EI-B · positive) · MassBank of North America (MoNA) (HITACHI M-80 · EI-B · positive) · SpectraBase
- MS-MSHuman Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive)
- LC-MSMassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · POSITIVE) · MassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · NEGATIVE) · MassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · NEGATIVE) · MassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · NEGATIVE)
- Other MSMassBank Europe (HITACHI M-80 · EI-B · POSITIVE)
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]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [2]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- [5]MassBank Europe · Linked only · 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.