1α,25-Dihydroxyvitamin D3

Chemical Information
Calcitriol is a hydroxycalciol that is calcidiol in which the pro-S hydrogen of calcidiol is replaced by a hydroxy group. It is the active form of vitamin D3, produced fom calciol via hydoxylation in the liver to form calcidiol, which is subsequently oxidised in the kidney to give calcitriol. It has a role as a hormone, a metabolite, an antineoplastic agent, a calcium channel agonist, a calcium channel modulator, a bone density conservation agent, a nutraceutical, an antipsoriatic, an immunomodulator, a mouse metabolite and a human metabolite. It is a triol, a hydroxycalciol and a member of D3 vitamins.
| CAS Number | 32222-06-3 |
| PubChem CID | 5280453 |
| IUPAC Name | trans-(1R,3S,5Z)-5-[(2E)-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 |
| Molecular Formula | C27H44O3 |
| Molecular Weight | 416.6 |
| XLogP | 5.1 |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 688 |
| Property | Value |
|---|---|
| Molecular Weight | 416.6 |
| XLogP3 | 5.1 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 416.32904526 |
| Monoisotopic Mass | 416.32904526 |
| Topological Polar Surface Area | 60.7 Ų |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 688 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 6 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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