Calcidiol
Athanor · official
C27H44O2 · 400.6 g/mol
IUPAC name: (1S,3E)-3-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
Also called 25-hydroxyvitamin D3, 25(OH)D, calcifediol, vitamin D status marker
Names and identifiers
- IUPAC name
- (1S,3E)-3-[(2Z)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
- Synonyms
- 25-hydroxyvitamin D3, 25(OH)D, calcifediol
+ 8 more
vitamin D status marker, 5,6-trans-25-Hydroxyvitamin D3, (5E,7Z)-(3S)-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol, RefChem:101232, (3beta,5E,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol, (S,E)-3-((E)-2-((1R,3aS,7aR)-1-((R)-6-hydroxy-6-methylheptan-2-yl)-7a-methylhexahydro-1H-inden-4(2H)-ylidene)ethylidene)-4-methylenecyclohexanol, LMST03020655, (3ss,5E,7E)-9,10-Secocholesta-5,7,10(19)-triene-3,25-diol; 25-Hydroxy-5,6-trans-vitamin D3; 5,6-trans-25-Hydroxycholecalciferol; 5,6-trans-25-Hydroxyvitamin D3
- Molecular formula
- C27H44O2
- Empirical formula
- C27H44O2
- Molecular weight
- 400.6 g/mol
- Exact mass
- 400.33413
- CAS number
- 19356-17-3
- PubChem CID
- 24779641
- Canonical SMILES
- CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
- Isomeric SMILES
- C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C/C=C/3\C[C@H](CCC3=C)O)C
- InChI
- InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,13-18H2,2-5H3/b21-11-,22-12+/t20-,23+,24-,25+,27-/m1/s1
- InChIKey
- JWUBBDSIWDLEOM-DCHLRESJSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 29
- Rings
- 3
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.78
- H-bond donors
- 2
- H-bond acceptors
- 2
- Rotatable bonds
- 6
- TPSA (Ų)
- 40.5
- Formal charge
- 0
- XLogP3
- 6.2 PubChem
- Complexity
- 655 PubChem
- Stereocenters
- 5 definedCIP: C2: R · C10: R · C13: S · C19: S · C28: R
- Double-bond geometry
- C14=C15: Z · C16=C17: E
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C80.94%
- H11.07%
- O7.99%
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
- 6.73 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -6.17 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: 400.65
- log P ≤ 5 (Crippen): 6.73
- H-bond donors ≤ 5: 2
- H-bond acceptors ≤ 10: 2
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: 001Chemical, LGC Standards, A2B Chem.
Always read the supplier’s safety data sheet before working with it.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.