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(3r,4s,5r,13Ar,13br)-5-hydroxy-3,4,5-trimethyl-2,6-dioxo-3,4,5,6,8,10,12,13,13a,13b-decahydro-2h-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizin-4-yl acetate
Spectabiline · Sericine hydrochlride · Spectabiline hydro chloride · 2H-[1,6]Dioxacycloundecino[2,3,4-gh]pyrrolizine-2,6(3H)-dione, 4-(acetyloxy)-4,5,8,10,12,13,13a,13b-octahydro-5-hydroxy-3,4,5-trimethyl-, (3R,4R,5R,13aR,13bR)-
![Molekülstruktur von (3r,4s,5r,13Ar,13br)-5-hydroxy-3,4,5-trimethyl-2,6-dioxo-3,4,5,6,8,10,12,13,13a,13b-decahydro-2h-[1,6]dioxacycloundecino[2,3,4-gh]pyrrolizin-4-yl acetate](/img/chemical/259727.png)
Identifikatoren & physikalische Daten
| CAS No. | 520-55-8 |
|---|---|
| Summenformel | C18H25NO7 |
| Durchschnittliche Molmasse | 367,4 g/mol |
| Monoisotopische Masse | 367,16310214 g/mol |
| SMILES | CC(=O)O[C@@]1(C)[C@@H](C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23 |
| InChIKey | ZVBPCOQJPAOXMI-AGMGMWSQSA-N |
| PubChem CID | 259727 |
| ChEMBL | CHEMBL1987428 |
Chemische & physikalische Eigenschaften
| XLogP | -0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 102 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 8 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 26 |
| Formalladung | 0 |
| Komplexität | 674 |
| Siedepunkt | 557.2±50.0 °C(Predicted) |
| Dichte | 1.32±0.1 g/cm3(Predicted) |
| pKa (Säurekonstante) | 11.93±0.60(Predicted) |
Anwendungen & Verwendung
Beschreibung
This alkaloid from Ravenia spectabilis (Syn. Lemonia spectabilis) crystallizes as the monohydrate, m.p. 98~9°C. The base is slightly 1aevorotatory with [α]D ~ 5.9° (CHC13) and gives a crystalline picrate, m.p. 198°C (dec.). The structure has been derived from spectroscopic data, particularly the fragmentation pattern of the mass spectrum.