(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-((R)-2-Hydroxy-6-Methoxy-6-Methylheptan-2-Yl)-4,4,8,10,14-Pentamethylhexadecahydro-1H-Cyclopenta[A]Phenanthrene-3,12-Diol
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL1669125 | |
| PubChem: | 53318176 | |
| IUPAC: | (3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2R)-2-hydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-diol | |
| Standard InChI: | InChI=1S/C31H56O4/c1-26(2,35-9)14-10-15-31(8,34)20-11-17-30(7)25(20)21(32)19-23-28(5)16-13-24(33)27(3,4)22(28)12-18-29(23,30)6/h20-25,32-34H,10-19H2,1-9H3/t20-,21+,22-,23+,24-,25-,28-,29+,30+,31+/m0/s1 | |
| Standard InChI Key: | VKANVHXFBJQXLP-OWIQXKKRSA-N | |
| SMILES: | COC(CCC[C@]([C@H]1CC[C@@]2([C@@H]1[C@H](O)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)(O)C)(C)C | |
Molecular propeties
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| AlogP: | 6.35 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 3 | |
| Rotatable bonds: | 6 | |
| Number of rings: | 4 | |
| Molecular Weight: | 492.42 | |
| Topological polar surface area: | 69.9 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 1 | |
| Number of carbons: | 31 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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