HuagongsheHuagongshe Chemistry Print Report · For research reference only
3-O-glucopyranosyl(1-2)glucuronopyranosyl(1-6)glucopyranosyl 28-O-xylopyranosyl-olean-12-en-28-oic acid ester
3-O-glucopyranosyl(1-2)glucuronopyranosyl(1-6)glucopyranosyl 28-O-xylopyranosylolean-12-en-28-oic acid ester · 6-[[6-[[4,4,6a,6b,11,11,14b-heptamethyl-8a-(3,4,5-trihydroxyoxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxy-oxan-2-yl]methoxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxane-2-carboxylic acid
Identifiers & Physical Properties
| CAS No. | 143114-86-7 |
|---|---|
| Molecular formula | C53H84O23 |
| Average molar mass | 1,089.2 g/mol |
| Monoisotopic mass | 1,088.54033892 g/mol |
| SMILES | CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OC(C(=O)O)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 |
| InChIKey | ONZJEHSXUQSQCU-UHFFFAOYSA-N |
| PubChem CID | 3083376 |
Chemical & Physical Properties
| XLogP | 0.7 |
|---|---|
| Topological polar surface area | 371 |
| Hydrogen bond donors | 13 |
| Hydrogen bond acceptors | 23 |
| Rotatable bonds | 12 |
| Heavy atoms | 76 |
| Formal charge | 0 |
| Complexity | 2,140 |