Methyl Betulonate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL376266 | |
| PubChem: | 10766700 | |
| IUPAC: | methyl (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-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 | |
| Standard InChI: | InChI=1S/C31H48O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-23,25H,1,9-18H2,2-8H3/t20-,21+,22-,23+,25+,28-,29+,30+,31-/m0/s1 | |
| Standard InChI Key: | XXCPTCZYFSRIGU-DSBZJMBESA-N | |
| SMILES: | COC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CCC(=O)C3(C)C)C(=C)C | |
Molecular propeties
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| AlogP: | 7.39 | |
|---|---|---|
| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 2 | |
| Number of rings: | 5 | |
| Molecular Weight: | 468.36 | |
| Topological polar surface area: | 43.4 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.871 | |
| Number of carbons: | 31 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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