(2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one
PubChem CID: 134148235
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| Compound Synonyms | CHEMBL3947921 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RWVKBVNLTQUFLX-MWTROVGWSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.981 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.496 |
| Compound Name | (2R,4bS,5S,8aS,9R)-2-ethenyl-5,9-dihydroxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydrophenanthren-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6321334000000003 |
| Inchi | InChI=1S/C20H30O3/c1-6-19(4)10-7-13-12(17(19)23)11-14(21)16-18(2,3)9-8-15(22)20(13,16)5/h6,14-16,21-22H,1,7-11H2,2-5H3/t14-,15+,16+,19+,20+/m1/s1 |
| Smiles | C[C@@]1(CCC2=C(C1=O)C[C@H]([C@@H]3[C@@]2([C@H](CCC3(C)C)O)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