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Etiocholanolone
ETIOCHOLANOLONE · 5BETA-ANDROSTAN-3ALPHA-OL-17-ONE · C04373 · 5β-Androstero · ETIOCHOLANONE · ETIOCHOLANOLON · 5β-Androsterone · 5-Isoandrosterone
Identifikatoren & physikalische Daten
| CAS No. | 53-42-9 |
|---|---|
| Summenformel | C19H30O2 |
| Durchschnittliche Molmasse | 290,4 g/mol |
| Monoisotopische Masse | 290,2245802 g/mol |
| SMILES | C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
| InChIKey | QGXBDMJGAMFCBF-BNSUEQOYSA-N |
| PubChem CID | 5880 |
| ChEMBL | CHEMBL85799 |
| ChEBI | CHEBI:28195 |
| DTXSID | DTXSID001018919 |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 21 |
| Formalladung | 0 |
| Komplexität | 458 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Lipide | Lipids -> Sterol Lipids [ST] -> Steroids [ST02] -> C19 steroids (androgens) and derivatives [ST0202] |
| SpringerMaterials Properties | Chemical shift |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 152 - 154 °C148~150℃ |
| Physical Description | Solid |
| Siedepunkt | 392.52°C (rough estimate) |
| Dichte | 0.9731 (rough estimate) |
| Brechungsindex | 1.5360 (estimate) |
| Flammpunkt | 2℃ |
| Lagerbedingungen | room temp |
| Löslichkeit | DMSO: 100 mg/mL (344.31 mM)20.33mg/L(25 ºC) |
| Aggregatzustand | A solid |
| pKa (Säurekonstante) | 15.14±0.60(Predicted) |
| Farbe | White to off-white |
| BRN | 2217625 |
| InChI | 1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1 |
| InChIKey | QGXBDMJGAMFCBF-BNSUEQOYSA-N |
| SMILES | C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O |
| CAS Datenbank | 53-42-9(CAS DataBase Reference) |
| NIST chemische Informationen | Androstan-17-one, 3-hydroxy-, (3«alpha»,5«beta»)-(53-42-9) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| UN-Transportnummer | UN 1648 3 / PGII |
| R-Sätze (R) | 11-20/21/22-36 |
| Gefahrensymbole | F,Xn |
| Sicherheitshinweise (S) | 16-36/37 |
| Lagerklasse | 3 - Flammable liquids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2 |
Anwendungen & Verwendung
Verwenden
5β-Androsterone is a metabolite of Testosterone (T155000). β-Androsterone is a stereoisomer of Androsterone (A637535). 5β-Androsterone showed a weak estrogenic action.