32222-06-3
Product Name:
Calcitriol
Formula:
C27H44O3
Synonyms:
Calcitriol;(1α,3β,5Z,7E)-9,10-Secocholesta-5,7,10(19)-triene-1,3,25-triol monohydrate;1α,25-Dihydroxycholecalciferol;1α,25-Dihydroxycholecalciferol monohydrate;1α,25-Dihydroxyvitamin D3
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CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | White solid; [Merck Index] |
|---|---|
| Color/Form | Colorless, crystalline solid |
| Melting Point | 113-114 |
| Solubility | Insoluble |
| LogP | 5 |
| Stability/Shelf Life | Calcitriol will degrade during prolonged exposure to light. |
| Optical Rotation | Specific optical rotation = +48 deg at 22 °C/D (methanol) |
| Other Experimental Properties | Air and light sensitive |
| Chemical Classes | Biological Agents -> Vitamins and Derivatives |
SAFETY INFORMATION
| Signal word | Danger |
|---|---|
| Pictogram(s) |
 Skull and Crossbones Acute Toxicity GHS06  Health Hazard GHS08 |
| GHS Hazard Statements |
H372:Specific target organ toxicity, repeated exposure |
| Precautionary Statement Codes |
P260:Do not breathe dust/fume/gas/mist/vapours/spray. P262:Do not get in eyes, on skin, or on clothing. P280:Wear protective gloves/protective clothing/eye protection/face protection. P314:Get medical advice/attention if you feel unwell. |
COMPUTED DESCRIPTORS
| Molecular Weight | 416.6 g/mol |
|---|---|
| XLogP3 | 5.1 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 6 |
| Exact Mass | 416.32904526 g/mol |
| Monoisotopic Mass | 416.32904526 g/mol |
| 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 |
PRODUCT INTRODUCTION
description
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 bone density conservation agent, an antipsoriatic, an immunomodulator, an antineoplastic agent, a calcium channel modulator, a nutraceutical, a calcium channel agonist, a metabolite, a hormone, a human metabolite and a mouse metabolite. It is a hydroxycalciol, a member of D3 vitamins and a triol.