(2R,4R,4aS,4bS,8aS,10S)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthrene-4,4a,10-triol
PubChem CID: 134154670
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| Compound Synonyms | CHEMBL3959325 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,4R,4aS,4bS,8aS,10S)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthrene-4,4a,10-triol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SZAYSFWZPDVDRZ-WZLKLWACSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.385 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.719 |
| Compound Name | (2R,4R,4aS,4bS,8aS,10S)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthrene-4,4a,10-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7265325999999996 |
| Inchi | InChI=1S/C20H32O3/c1-6-18(4)11-13-14(21)10-15-17(2,3)8-7-9-19(15,5)20(13,23)16(22)12-18/h6,11,14-16,21-23H,1,7-10,12H2,2-5H3/t14-,15-,16+,18+,19-,20-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1C[C@@H](C3=C[C@@](C[C@H]([C@]23O)O)(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