Calcitriol
Athanor · official
C27H44O3 · 416.6 g/mol
IUPAC name: trans-(1R,3S,5E)-5-[(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-methylidenecyclohexane-1,3-diol
Also called Rocaltrol, 1,25-dihydroxyvitamin D3, active vitamin D, vitamin D
Names and identifiers
- IUPAC name
- trans-(1R,3S,5E)-5-[(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-methylidenecyclohexane-1,3-diol
- Synonyms
- Rocaltrol, 1,25-dihydroxyvitamin D3, active vitamin D
+ 1 more
vitamin D
- Molecular formula
- C27H44O3
- Empirical formula
- C27H44O3
- Molecular weight
- 416.6 g/mol
- Exact mass
- 416.32905
- CAS number
- 32222-06-3
- PubChem CID
- 11112510
- Canonical SMILES
- CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)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](C[C@@H](C3=C)O)O)C
- InChI
- InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10-,21-11+/t18-,22-,23-,24+,25+,27-/m1/s1
- InChIKey
- GMRQFYUYWCNGIN-UNVJKIGWSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 30
- Rings
- 3
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.78
- H-bond donors
- 3
- H-bond acceptors
- 3
- Rotatable bonds
- 6
- TPSA (Ų)
- 60.7
- Formal charge
- 0
- XLogP3
- 5.1 PubChem
- Complexity
- 688 PubChem
- Stereocenters
- 6 definedCIP: C2: R · C3: R · C6: S · C11: R · C17: R · C20: S
- Double-bond geometry
- C7=C13: Z · C14=C15: E
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C77.84%
- H10.65%
- O11.52%
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
- 5.7 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -5.62 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 4.52 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 416.65
- log P ≤ 5 (Crippen): 5.7
- H-bond donors ≤ 5: 3
- H-bond acceptors ≤ 10: 3
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: CATO Research Chemicals Inc..
Always read the supplier’s safety data sheet before working with it.
Spectra
- GC-MSSpectraBase
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]SpectraBase · 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.