1.0 2010-04-08 22:06:09 UTC 2025-11-18 22:55:39 UTC FDB004250 Stigmastanediol Stigmastanediol belongs to stigmastanes and derivatives class of compounds. Those are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Stigmastanediol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Stigmastanediol can be found in oat, which makes stigmastanediol a potential biomarker for the consumption of this food product. C29H52O2 432.722 432.396730908 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7-diol 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7-diol CCC(CCC(C)C1CCC2C3CCC4(O)CC(O)CCC4(C)C3CCC12C)C(C)C InChI=1S/C29H52O2/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-13-17-29(31)18-22(30)12-16-28(29,6)26(23)14-15-27(24,25)5/h19-26,30-31H,7-18H2,1-6H3 MJZYBROJFJAPOE-UHFFFAOYSA-N belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24. Stigmastanes and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Stigmastanes and derivatives Aliphatic homopolycyclic compounds 3-hydroxysteroids C24-propyl sterols and derivatives Cyclic alcohols and derivatives Hydrocarbon derivatives Secondary alcohols Tertiary alcohols Triterpenoids 3-hydroxysteroid 5-hydroxysteroid Alcohol Aliphatic homopolycyclic compound C24-propyl-sterol-skeleton Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Stigmastane-skeleton Tertiary alcohol Triterpenoid logp 6.36 ALOGPS logs -7.12 ALOGPS solubility 3.25e-05 g/l ALOGPS logp 7.02 ChemAxon pka_strongest_acidic 14.22 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,7-diol ChemAxon average_mass 432.722 ChemAxon mono_mass 432.396730908 ChemAxon smiles CCC(CCC(C)C1CCC2C3CCC4(O)CC(O)CCC4(C)C3CCC12C)C(C)C ChemAxon formula C29H52O2 ChemAxon inchi InChI=1S/C29H52O2/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-13-17-29(31)18-22(30)12-16-28(29,6)26(23)14-15-27(24,25)5/h19-26,30-31H,7-18H2,1-6H3 ChemAxon inchikey MJZYBROJFJAPOE-UHFFFAOYSA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 130.4 ChemAxon polarizability 55.19 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 46722 Specdb::MsMs 46723 Specdb::MsMs 46724 Specdb::MsMs 152433 Specdb::MsMs 152434 Specdb::MsMs 152435 Specdb::MsMs 3600185 Specdb::MsMs 3600186 Specdb::MsMs 3600187 Specdb::MsMs 3600188 Specdb::MsMs 3600189 Specdb::MsMs 3600190 Oat Type 1 specific Avena sativa 4498