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methyl 5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
MethylBetulonate · Betulonicacidmethylester · Lup-20(29)-en-28-oic acid, 3-oxo-, methyl ester · methyl 5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate · 1-isopropenyl-9-keto-5a,5b,8,8,11a-pentamethyl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid methyl ester
![Molekülstruktur von methyl 5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,10,11,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylate](/img/chemical/289986.png)
Identifikatoren & physikalische Daten
| CAS No. | 4356-31-4 |
|---|---|
| Summenformel | C31H48O3 |
| Durchschnittliche Molmasse | 468,7 g/mol |
| Monoisotopische Masse | 468,36034539 g/mol |
| SMILES | C=C(C)C1CCC2(C(=O)OC)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12 |
| InChIKey | XXCPTCZYFSRIGU-UHFFFAOYSA-N |
| PubChem CID | 289986 |
| DTXSID | DTXSID50302662 |
Chemische & physikalische Eigenschaften
| XLogP | 8,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 34 |
| Formalladung | 0 |
| Komplexität | 918 |
| Schmelzpunkt | 165 °C |
| Siedepunkt | 521.3±33.0 °C(Predicted) |
| Dichte | 1.033±0.06 g/cm3(Predicted) |
| Löslichkeit | DMF: 5 mg/ml |
| Aggregatzustand | A crystalline solid |