(1S,2R,4bS,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,9-diol
PubChem CID: 127034327
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| Compound Synonyms | CHEMBL3780778 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,4bS,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,9-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SUNLKSVTOUCRJN-FPPGBKCQSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.261 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.709 |
| Compound Name | (1S,2R,4bS,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,9-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2006388 |
| Inchi | InChI=1S/C20H32O2/c1-6-19(4)11-8-14-13(17(19)22)12-15(21)16-18(2,3)9-7-10-20(14,16)5/h6,15-17,21-22H,1,7-12H2,2-5H3/t15-,16+,17-,19+,20-/m1/s1 |
| Smiles | C[C@@]1(CCC2=C([C@H]1O)C[C@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boesenbergia Pandurata (Plant) Rel Props:Source_db:cmaup_ingredients