Acetyl Oleanolic Acid
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL486822 | |
| PubChem: | 151202 | |
| IUPAC: | (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-acetyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid | |
| Standard InChI: | InChI=1S/C32H50O4/c1-20(33)36-25-12-13-29(6)23(28(25,4)5)11-14-31(8)24(29)10-9-21-22-19-27(2,3)15-17-32(22,26(34)35)18-16-30(21,31)7/h9,22-25H,10-19H2,1-8H3,(H,34,35)/t22-,23-,24+,25-,29-,30+,31+,32-/m0/s1 | |
| Standard InChI Key: | RIXNFYQZWDGQAE-DFHVBEEKSA-N | |
| SMILES: | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C | |
Molecular propeties
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| AlogP: | 7.8 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 5 | |
| Molecular Weight: | 498.37 | |
| Topological polar surface area: | 63.6 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.875 | |
| Number of carbons: | 32 | |