3,24-Diepicastasterone
PubChem CID: 10961603
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| Compound Synonyms | 3,24-Diepicastasterone, 121468-16-4, (2R,3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-Dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | VYUIKSFYFRVQLF-ZTLCDWFCSA-N |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Compound Name | 3,24-Diepicastasterone |
| Description | 3,24-diepicastasterone belongs to tetrahydroxy bile acids, alcohols and derivatives class of compounds. Those are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. 3,24-diepicastasterone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 3,24-diepicastasterone can be found in common bean, green bean, and yellow wax bean, which makes 3,24-diepicastasterone a potential biomarker for the consumption of these food products. |
| Exact Mass | 464.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.35 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 464.7 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2R,3R,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C28H48O5/c1-14(2)15(3)25(32)26(33)16(4)18-7-8-19-17-11-22(29)21-12-23(30)24(31)13-28(21,6)20(17)9-10-27(18,19)5/h14-21,23-26,30-33H,7-13H2,1-6H3/t15-,16+,17+,18-,19+,20+,21-,23-,24-,25-,26-,27-,28-/m1/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@@H](C4)O)O)C)C)[C@H]([C@@H]([C@H](C)C(C)C)O)O |
| Xlogp | 4.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H48O5 |
- 1. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:fooddb_chem_all