(10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
PubChem CID: 157009980
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | campest-4-en-3,6-dione |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | HYALICAWDSDCPS-WKZHPTBASA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Compound Name | (10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| Description | Campest-4-en-3,6-dione belongs to ergosterols and derivatives class of compounds. Those are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Campest-4-en-3,6-dione is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Campest-4-en-3,6-dione can be found in date, which makes campest-4-en-3,6-dione a potential biomarker for the consumption of this food product. |
| Exact Mass | 412.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.334 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 412.6 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (10R,13R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24H,7-14,16H2,1-6H3/t18-,19-,21?,22?,23?,24?,27-,28-/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C)C(C)C)C1CCC2[C@@]1(CCC3C2CC(=O)C4=CC(=O)CC[C@]34C)C |
| Xlogp | 7.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H44O2 |
- 1. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:fooddb_chem_all