(5E)-Isovitamin D3/(5E)-isocholecalciferol
IsovitaMin D3 · Isovitamin D3 (90%) · (S,Z)-4-methyl-5-(2-((1R,3aS,7aR,E)-7a-methyl-1-((R)-6-methylheptan-2-yl)octahydro-4H-inden-4-ylidene)ethylidene)cyclohex-3-en-1-ol · (S,E)-4-methyl-5-(2-((1R,3aS,7aR,E)-7a-methyl-1-((R)-6- methylheptan-2-yl)octahydro-4H-inden-4-ylidene)ethylidene) cyclohex-3-en-1-ol · 3-Cyclohexen-1-ol, 5-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-1,5-dimethylhexyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methyl-, (1S,5E)- · (S,E)-4-Methyl-5-((E)-2-((1R,3aS,7aR)-7a-methyl-1-((R)-6-methylheptan-2-yl)hexahydro-1H-inden-4(2H)-ylidene)ethylidene)cyclohex-3-enol (Vitamin D3 Impurity)
Identifikatoren & physikalische Daten
| CAS No. | 42607-12-5 |
|---|---|
| Summenformel | C27H44O |
| Durchschnittliche Molmasse | 384,6 g/mol |
| Monoisotopische Masse | 384,33921602 g/mol |
| SMILES | CC1=CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 |
| InChIKey | LMBGVVOJTGHJNP-FVUVGDFOSA-N |
| PubChem CID | 5314031 |
Chemische & physikalische Eigenschaften
| XLogP | 7,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 28 |
| Formalladung | 0 |
| Komplexität | 622 |
| Lipide | Lipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D3 and derivatives [ST0302] |
| Siedepunkt | 497.213±14.00 °C(Press: 760.00 Torr)(predicted) |
| Dichte | 1.017±0.06 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| Löslichkeit | Acetone (Slightly), Chloroform (Sparingly), Methanol (Slightly) |
| Aggregatzustand | Sticky Solid to Solid |
| pKa (Säurekonstante) | 14.570±0.40(predicted) |
| Farbe | Pale Yellow to Beige |
| Stabilität | Light Sensitive, Temperature Sensitive |
Anwendungen & Verwendung
Verwenden
Isovitamin D3 is a metabolite of Vitamin D. Studies show that Isovitamin D3 is biologically active in normal rats but inactive in anephric rats.