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Ergosterol

Athanor · official

C28H44O · 396.6 g/mol

IUPAC name: (3S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Also called provitamin D2, fungal sterol, amphotericin target

LipidsVitamins
Open in Athanor
The structure of Ergosterol
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(3S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Synonyms
provitamin D2, fungal sterol, amphotericin target
+ 1 more

Q63392684

Molecular formula
C28H44O
Empirical formula
C28H44O
Molecular weight
396.6 g/mol
Exact mass
396.33922
CAS number
57-87-4
PubChem CID
12304306
Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
Isomeric SMILES
C[C@@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20-,22-,24+,25-,26-,27-,28+/m0/s1
InChIKey
DNVPQKQSNYMLRS-PFQWWJQESA-N
Molfile

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

Calculated

Heavy atoms
29
Rings
4
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.79
H-bond donors
1
H-bond acceptors
1
Rotatable bonds
4
TPSA (Ų)
20.2
Formal charge
0
XLogP3
7.4 PubChem
Complexity
712 PubChem
Stereocenters
8 definedCIP: C2: S · C5: R · C10: R · C13: R · C19: S · C23: R · C25: S · C28: R
Double-bond geometry
C3=C4: E
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C84.79%
  • H11.18%
  • O4.03%

Isotope pattern

100%396.33931%397.3434.8%398.346399.349

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
7.33 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-6.65 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: 396.66
  • log P ≤ 5 (Crippen): 7.33
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 1

Breaks 1 of the 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: eMolecules.

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. [1]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  2. [2]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  3. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  4. ·Literature on PubChem

Data last updated 2026-10-14.