(3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
PubChem CID: 15038456
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| Compound Synonyms | CHEMBL4587682 |
|---|---|
| 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 | (3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DOYIFPWFLYRUJU-HRSMJWBKSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.83 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.777 |
| Compound Name | (3S,4aS,4bR,7R,10aS)-7-ethenyl-3-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-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 | -4.5283396 |
| Inchi | InChI=1S/C20H30O2/c1-6-19(4)8-7-15-14(12-19)16(22)9-17-18(2,3)10-13(21)11-20(15,17)5/h6,12-13,15,17,21H,1,7-11H2,2-5H3/t13-,15-,17-,19-,20+/m0/s1 |
| Smiles | C[C@@]1(CC[C@H]2C(=C1)C(=O)C[C@@H]3[C@@]2(C[C@H](CC3(C)C)O)C)C=C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kaempferia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients