(4S,4aS,4bR,7R,10aS)-7-ethenyl-4-hydroxy-1,1,4a,7-tetramethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
PubChem CID: 127034331
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3780494 |
|---|---|
| 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 | (4S,4aS,4bR,7R,10aS)-7-ethenyl-4-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 | KWMOCPNIUBFMKH-ABWNYZJXSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.669 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.497 |
| Compound Name | (4S,4aS,4bR,7R,10aS)-7-ethenyl-4-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)10-7-14-13(12-19)15(21)11-16-18(2,3)9-8-17(22)20(14,16)5/h6,12,14,16-17,22H,1,7-11H2,2-5H3/t14-,16-,17-,19-,20+/m0/s1 |
| Smiles | C[C@@]1(CC[C@H]2C(=C1)C(=O)C[C@@H]3[C@@]2([C@H](CCC3(C)C)O)C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kaempferia Marginata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients