(4aS,4bS,5R,7R,10aR)-7-ethenyl-5-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
PubChem CID: 101717757
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 544.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4aS,4bS,5R,7R,10aR)-7-ethenyl-5-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FRQWGBOUKABOHN-XCVIRLNASA-N |
| Fcsp3 | 0.75 |
| Logs | -4.705 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.129 |
| Compound Name | (4aS,4bS,5R,7R,10aR)-7-ethenyl-5-hydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0684396 |
| Inchi | InChI=1S/C20H30O2/c1-6-19(4)11-13-7-8-15-18(2,3)16(22)9-10-20(15,5)17(13)14(21)12-19/h6,11,14-15,17,21H,1,7-10,12H2,2-5H3/t14-,15+,17-,19-,20+/m1/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1CCC3=C[C@@](C[C@H]([C@H]23)O)(C)C=C)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients