3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-Hydroxy-3-[(2R,4S,5R,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]-2H-Furan-5-One
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1993326 | |
| PubChem: | 12310598 | |
| IUPAC: | 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,4S,5R,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]-2H-furan-5-one | |
| Standard InChI: | InChI=1S/C30H46O7/c1-17-27(32)24(34-4)15-26(36-17)37-20-7-10-28(2)19(14-20)5-6-23-22(28)8-11-29(3)21(9-12-30(23,29)33)18-13-25(31)35-16-18/h13,17,19-24,26-27,32-33H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24+,26+,27-,28+,29-,30+/m1/s1 | |
| Standard InChI Key: | YBZZSZQZDODUAA-QBHHOFBOSA-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)OC2)C)C)O[C@@H]([C@H]1O)C | |
Molecular propeties
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| AlogP: | 4.14 | |
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| Hydrogen bonds acceptors: | 7 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 4 | |
| Number of rings: | 6 | |
| Molecular Weight: | 518.32 | |
| Topological polar surface area: | 94.4 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.867 | |
| Number of carbons: | 30 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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