HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[[(4S,5R,8R,9R,10S,13S,14R,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
verbascosaponin
![Molekülstruktur von (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2R,3R,4S,5R,6R)-5-hydroxy-2-[[(4S,5R,8R,9R,10S,13S,14R,18R)-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyl-3-[(2S,3R,4R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](/img/chemical/188264.png)
Identifikatoren & physikalische Daten
| CAS No. | 74163-66-9 |
|---|---|
| Summenformel | C54H88O21 |
| Durchschnittliche Molmasse | 1.073,3 g/mol |
| SMILES | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5C=CC57OCC8(CCC(C)(C)C[C@H]85)CC[C@]76C)[C@]4(C)CO)[C@@H]3O[C@@H]3O[C@@H](CO)C(O)[C@@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O |
| InChIKey | FFKHYLGULXFXII-PFHVSEJCSA-N |
| PubChem CID | 188264 |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 326 |
| H-Brücken-Donoren | 12 |
| H-Brücken-Akzeptoren | 21 |
| Frei drehbare Bindungen | 11 |
| Schwere Atome | 75 |
| Formalladung | 0 |
| Komplexität | 2.070 |