Methyl Glycyrrhetinate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1271483 | |
| PubChem: | 102135 | |
| IUPAC: | methyl (2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylate | |
| Standard InChI: | InChI=1S/C31H48O4/c1-26(2)22-9-12-31(7)24(29(22,5)11-10-23(26)33)21(32)17-19-20-18-28(4,25(34)35-8)14-13-27(20,3)15-16-30(19,31)6/h17,20,22-24,33H,9-16,18H2,1-8H3/t20-,22-,23-,24+,27+,28-,29-,30+,31+/m0/s1 | |
| Standard InChI Key: | RMIVRCBSQPCSCQ-BDANYOJNSA-N | |
| SMILES: | COC(=O)[C@@]1(C)CC[C@]2([C@@H](C1)C1=CC(=O)[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C | |
Molecular propeties
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| AlogP: | 6.5 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 5 | |
| Molecular Weight: | 484.36 | |
| Topological polar surface area: | 63.6 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.871 | |
| Number of carbons: | 31 | |