(4Bs,8As,9R)-4B,8,8-Trimethyl-2-Propan-2-Yl-5,6,7,8A,9,10-Hexahydrophenanthrene-3,9-Diol
Representations & DB's id
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| ChEBI: | None | |
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| ChEMBL: | CHEMBL1094422 | |
| PubChem: | 14378752 | |
| IUPAC: | (4bS,8aS,9R)-4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,9-diol | |
| Standard InChI: | InChI=1S/C20H30O2/c1-12(2)14-9-13-10-17(22)18-19(3,4)7-6-8-20(18,5)15(13)11-16(14)21/h9,11-12,17-18,21-22H,6-8,10H2,1-5H3/t17-,18+,20-/m1/s1 | |
| Standard InChI Key: | XEJHUBFVQWSNJW-WSTZPKSXSA-N | |
| SMILES: | O[C@@H]1Cc2cc(C(C)C)c(cc2[C@@]2([C@@H]1C(C)(C)CCC2)C)O | |
Molecular propeties
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| AlogP: | 4.52 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 2 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 3 | |
| Molecular Weight: | 302.22 | |
| Topological polar surface area: | 40.5 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.7 | |
| Number of carbons: | 20 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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