5alpha-Stigmastan-3,6-dione
PubChem CID: 157009976
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| Compound Synonyms | 5alpha-Stigmastan-3,6-dione |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | HMMVBUVVQLUGQA-RMOVGXNUSA-N |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Compound Name | 5alpha-Stigmastan-3,6-dione |
| Description | 5alpha-stigmastan-3,6-dione is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). 5alpha-stigmastan-3,6-dione can be found in date, which makes 5alpha-stigmastan-3,6-dione a potential biomarker for the consumption of this food product. |
| Exact Mass | 428.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.365 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 695.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5S,10R,13R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h18-20,22-26H,7-17H2,1-6H3/t19-,20-,22?,23?,24?,25?,26-,28-,29-/m1/s1 |
| Smiles | CC[C@H](CC[C@@H](C)C1CCC2[C@@]1(CCC3C2CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C)C(C)C |
| Xlogp | 8.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C29H48O2 |
- 1. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:fooddb_chem_all