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Cholecalciferol

Athanor · official

C27H44O · 384.6 g/mol

IUPAC name: (1S,3E)-3-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol

Also called vitamin D3, vitamin D, sunshine vitamin

Vitamins
Open in Athanor
The structure of Cholecalciferol
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
(1S,3E)-3-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Synonyms
vitamin D3, vitamin D, sunshine vitamin
Molecular formula
C27H44O
Empirical formula
C27H44O
Molecular weight
384.6 g/mol
Exact mass
384.33922
CAS number
67-97-0
PubChem CID
12303103
Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
Isomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C/C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12-,23-13+/t21-,24+,25-,26+,27-/m1/s1
InChIKey
QYSXJUFSXHHAJI-XFEUOLMDSA-N
Molfile

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

Calculated

Heavy atoms
28
Rings
3
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.78
H-bond donors
1
H-bond acceptors
1
Rotatable bonds
6
TPSA (Ų)
20.2
Formal charge
0
XLogP3
7.9 PubChem
Complexity
610 PubChem
Stereocenters
5 definedCIP: C7: R · C9: R · C12: S · C17: R · C23: S
Double-bond geometry
C13=C19: Z · C20=C21: E
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C84.31%
  • H11.53%
  • O4.16%

Isotope pattern

100%384.33930%385.3434.5%386.346387.349

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
7.62 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-6.63 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.26 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 384.65
  • log P ≤ 5 (Crippen): 7.62
  • 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.

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.