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(4aS,6aR,6bR,8aR,10S,12aR,14bR)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
27-Norolean-13-en-28-oic acid, 3-[(6-deoxy-β-D-glucopyranosyl)oxy]-, (3β)- · (4aS,6aR,6bR,8aR,10S,12aR,14bR)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
![Molekülstruktur von (4aS,6aR,6bR,8aR,10S,12aR,14bR)-2,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid](/img/chemical/636799.png)
Identifikatoren & physikalische Daten
| CAS No. | 133453-54-0 |
|---|---|
| Summenformel | C35H56O7 |
| Durchschnittliche Molmasse | 588,8 g/mol |
| Monoisotopische Masse | 588,40260412 g/mol |
| SMILES | C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CCC5=C(CC[C@@]6(C(=O)O)CCC(C)(C)C[C@H]56)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O)[C@@H]1O |
| InChIKey | OFFCNBAVUQWPCF-FWZGKZKESA-N |
| PubChem CID | 636799 |
| DTXSID | DTXSID50348388 |
Chemische & physikalische Eigenschaften
| XLogP | 5,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 116 |
| H-Brücken-Donoren | 4 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 42 |
| Formalladung | 0 |
| Komplexität | 1.130 |
| Siedepunkt | 690.4±55.0 °C(Predicted) |
| Dichte | 1.21±0.1 g/cm3(Predicted) |
| pKa (Säurekonstante) | 4.72±0.70(Predicted) |