| 1 | Vitamin D3 |
| 2 | cholecalciferol |
| 3 | Colecalciferol |
| 4 | Calciol |
| 5 | Oleovitamin D3 |
Calciol is a hydroxy seco-steroid that is (5Z,7E)-9,10-secocholesta-5,7,10(19)-triene in which the pro-S hydrogen at position 3 has been replaced by a hydroxy group. It is the inactive form of vitamin D3, being hydroxylated in the liver to calcidiol (25-hydroxyvitamin D3), which is then further hydroxylated in the kidney to give calcitriol (1,25-dihydroxyvitamin D3), the active hormone. It has a role as a geroprotector and a human metabolite. It is a steroid hormone, a secondary alcohol, a seco-cholestane, a hydroxy seco-steroid and a member of D3 vitamins.
| Molecular Formula | C27H44O |
|---|---|
| Canonical SMILES | |
| Isomeric SMILES | |
| Molecular Weight | 384.6000 |
| InChIKey | QYSXJUFSXHHAJI-YRZJJWOYSA-N |
| 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 |
| XLogP | 7.9000 |
| ExactMass | 384.3392 |
| MonoisotopicMass | 384.3392 |
| TPSA | 20.2000 |
| Complexity | 610.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 1 |
| HBondAcceptorCount | 1 |
| RotatableBondCount | 6 |
| HeavyAtomCount | 28 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 5 |
| DefinedAtomStereoCount | 5 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 2 |
| DefinedBondStereoCount | 2 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 99765 |
| PatentFamilyCount | 33622 |
| LiteratureCount | 74141 |