1.0 2010-04-08 22:04:57 UTC 2025-11-18 22:31:09 UTC FDB001414 3,24-Diepicastasterone 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. C28H48O5 464.6777 464.350174646 (1S,2R,4R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one (1S,2R,4R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one 121468-16-4 [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C 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 VYUIKSFYFRVQLF-ZTLCDWFCSA-N belongs to the class of organic compounds known as tetrahydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears four hydroxyl groups. Tetrahydroxy bile acids, alcohols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Aliphatic homopolycyclic compounds 3-beta-hydroxysteroids 6-oxosteroids Cyclic alcohols and derivatives Ecdysteroids Ergosterols and derivatives Hydrocarbon derivatives Ketones Organic oxides Secondary alcohols 2-hydroxysteroid 22-hydroxysteroid 23-hydroxysteroid 3-beta-hydroxysteroid 3-hydroxysteroid 6-oxosteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Cyclic alcohol Ecdysteroid Ergostane-skeleton Ergosterol-skeleton Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Tetrahydroxy bile acid, alcohol, or derivatives logp 2.74 ALOGPS logs -4.10 ALOGPS solubility 3.69e-02 g/l ALOGPS logp 3.5 ChemAxon pka_strongest_acidic 13.45 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac (1S,2R,4R,5R,7S,10S,11S,14R,15S)-14-[(2S,3R,4R,5R)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-4,5-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-8-one ChemAxon average_mass 464.6777 ChemAxon mono_mass 464.350174646 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C ChemAxon formula C28H48O5 ChemAxon 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 ChemAxon inchikey VYUIKSFYFRVQLF-ZTLCDWFCSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 129.22 ChemAxon polarizability 55.07 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 77655 Specdb::MsMs 77656 Specdb::MsMs 77657 Specdb::MsMs 137832 Specdb::MsMs 137833 Specdb::MsMs 137834 Specdb::MsMs 3597268 Specdb::MsMs 3597269 Specdb::MsMs 3597270 Specdb::MsMs 3597271 Specdb::MsMs 3597272 Specdb::MsMs 3597273 Common bean Type 1 specific Phaseolus vulgaris 3885 Green bean Type 1 specific Phaseolus vulgaris 3885 Yellow wax bean Type 1 specific Phaseolus vulgaris 3885