3-[(3S,5S,8R,9S,10S,13R,14S,17R)-14-Hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclopent-2-en-1-one
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL375518 | |
| PubChem: | 44425146 | |
| IUPAC: | 3-[(3S,5S,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]cyclopent-2-en-1-one | |
| Standard InChI: | InChI=1S/C31H48O6/c1-18-28(33)26(35-4)17-27(36-18)37-22-9-12-29(2)20(16-22)6-8-25-24(29)10-13-30(3)23(11-14-31(25,30)34)19-5-7-21(32)15-19/h15,18,20,22-28,33-34H,5-14,16-17H2,1-4H3/t18-,20+,22+,23-,24+,25-,26-,27+,28+,29+,30-,31+/m1/s1 | |
| Standard InChI Key: | DASJJOOKVLPCQK-RHLYVVHBSA-N | |
| SMILES: | CO[C@@H]1C[C@H](O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)CC2)C)C)O[C@@H]([C@@H]1O)C | |
Molecular propeties
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| AlogP: | 4.95 | |
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| Hydrogen bonds acceptors: | 6 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 6 | |
| Molecular Weight: | 516.35 | |
| Topological polar surface area: | 85.2 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.903 | |
| Number of carbons: | 31 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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