HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3 beta, 14, 16 beta-Trihydroxy-5 beta, 14 beta-card-20(22)-enolid
GITOXIGENIN · Gitoxygenin · Gitoxigenin,98% · Digoxin Impurity 13 · 16β-hydroxydigitoxigenin · 16BETA-HYDROXYDIGITOXIGENIN · 5β,20(22)-Cardenolide-3β,14,16β-triol · 3-beta,14,16-trioxycarden-(20:22)-olid
Identifikatoren & physikalische Daten
| CAS No. | 545-26-6 |
|---|---|
| Summenformel | C23H34O5 |
| Durchschnittliche Molmasse | 390,5 g/mol |
| Monoisotopische Masse | 390,24062418 g/mol |
| SMILES | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](O)C[C@]12O |
| InChIKey | PVAMXWLZJKTXFW-VQMOFDJESA-N |
| PubChem CID | 348482 |
| ChEMBL | CHEMBL464658 |
| ChEBI | CHEBI:38105 |
| EC No. | 208-886-2 |
| DTXSID | DTXSID20878642 |
| Lokaler Name | 3 beta, 14, 16 beta-Trihydroxy-5 beta, 14 beta-card-20(22)-enolid |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 87 |
| H-Brücken-Donoren | 3 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 28 |
| Formalladung | 0 |
| Komplexität | 718 |
| Lipide | Lipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Cardanolides and derivatives [ST0112] |
| Schmelzpunkt | ~230 °C |
| Siedepunkt | 435.71°C (rough estimate) |
| Dichte | 1.0639 (rough estimate) |
| Brechungsindex | 1.6120 (estimate) |
| Lagerbedingungen | −20°C |
| pKa (Säurekonstante) | 14.56±0.70(Predicted) |
| Merck | 13,4445 |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (100%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 1544 6.1/PG 1 |
| RTECS-Nr. | FH5391000 |
| R-Sätze (R) | 23/24/25 |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 36/37/39-45 |
| Gefahrenklasse | 6.1(b) |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
Gitoxigenin is a related compound of Digitoxigenin, which has been used in a study to assess its stereochemical effects in cancer cytotoxicity. Digitoxigenin has also been used in a study to investigate the advantage of gold(I)-catalyzed glycosidation of glycosyl o-alkyl benzoates to assemble digitoxin.