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(2S,3S,5R,6R)-6-[[(4S,4Ar,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Ethylmorphine 6-Glucuronide · YSMMNXFGGVDXFK-XYDCCZTMSA-N · Ethyl Morphine 6--D-Glucuronide · Ethyl Morphine 6-b-D-Glucuronide · Ethyl Morphine 6-2-D-Glucuronide · Ethyl Morphine 6-β-D-Glucuronide · (5a,6a)-7,8-Didehydro-4,5-epoxy-3-ethoxy-17-methylmorphinan-6-yl -D-Glucopyranosiduronic Acid · (5α,6α)-7,8-Didehydro-4,5-epoxy-3-ethoxy-17-MethylMorphinan-6-yl β-D-Glucopyranosiduronic Acid
![Molekülstruktur von (2S,3S,5R,6R)-6-[[(4S,4Ar,7S,7aR,12bS)-9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid](/img/chemical/71316640.png)
Identifikatoren & physikalische Daten
| CAS No. | 168074-32-6 |
|---|---|
| Summenformel | C25H31NO9 |
| Durchschnittliche Molmasse | 489,5 g/mol |
| Monoisotopische Masse | 489,19988157 g/mol |
| SMILES | CCOc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)C(O)[C@H]4O)C=C[C@H]4[C@H](C2)N(C)CC[C@@]341 |
| InChIKey | YSMMNXFGGVDXFK-GFIBSHDWSA-N |
| PubChem CID | 71316640 |
| DTXSID | DTXSID20747768 |
Chemische & physikalische Eigenschaften
| XLogP | -2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 138 |
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 10 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 35 |
| Formalladung | 0 |
| Komplexität | 870 |
| Siedepunkt | 717.8±60.0 °C(Predicted) |
| Dichte | 1.52±0.1 g/cm3(Predicted) |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly), Water (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 2.79±0.70(Predicted) |
| Farbe | Pale Beige to Brown |
| Stabilität | Hygroscopic |
Anwendungen & Verwendung
Verwenden
A metabolite of Ethylmorphine in man. Controlled substance