HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Lexacalcitol
KH 106 · KH 1060 · Lexacalcitol · Lenosacalcitol · Lexacalcideferol · (1S*,3R*,5Z),7aalpha))-(5Z,7E,20R)-20-((4-Ethyl-4-hydroxyhexyl)oxy)-9,10-secopregna-5,7,10(19)-triene-1alpha,3beta-diol · 1,3-Cyclohexanediol, 5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]octahydro-7a-methyl-4H-inden-4-ylidene]ethylidene]-4-methylene-, (1R,3S,5Z)- · (1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1R)-1-(4-ethyl-4-hydroxyhexoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Identifikatoren & physikalische Daten
| CAS No. | 131875-08-6 |
|---|---|
| Summenformel | C29H48O4 |
| Durchschnittliche Molmasse | 460,7 g/mol |
| Monoisotopische Masse | 460,35526002 g/mol |
| SMILES | C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@@H](C)OCCCC(O)(CC)CC)CC[C@@H]23)C[C@@H](O)C[C@@H]1O |
| InChIKey | KLZOTDOJMRMLDX-YBBVPDDNSA-N |
| PubChem CID | 5288670 |
| ChEMBL | CHEMBL432600 |
| DTXSID | DTXSID10869807 |
Chemische & physikalische Eigenschaften
| XLogP | 4,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 69,9 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 9 |
| Schwere Atome | 33 |
| Formalladung | 0 |
| Komplexität | 734 |
| Lipide | Lipids -> Sterol Lipids [ST] -> Secosteroids [ST03] -> Vitamin D3 and derivatives [ST0302] |
| Siedepunkt | 600.3±55.0 °C(Predicted) |
| Dichte | 1.07±0.1 g/cm3(Predicted) |
| Lagerbedingungen | -20°C, protect from light, stored under nitrogen,unstable in solution, ready to use. |
| Löslichkeit | DMSO |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 14.43±0.40(Predicted) |
| Farbe | White to off-white |