1.0 2010-04-08 22:07:11 UTC 2019-11-26 03:01:11 UTC FDB006546 5alpha-Stigmastan-3,6-dione 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. C29H48O2 428.6902 428.36543078 (2R,7S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione (2R,7S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione [H][C@]12CC(=O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)CC[C@@H](CC)C(C)C 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 HMMVBUVVQLUGQA-RMOVGXNUSA-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-oxo-5-alpha-steroids 6-oxosteroids Cyclic ketones Ecdysteroids Hydrocarbon derivatives Organic oxides Triterpenoids 3-oxo-5-alpha-steroid 3-oxosteroid 6-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cyclic ketone Ecdysteroid Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Stigmastane-skeleton Triterpenoid logp 6.16 ALOGPS logs -7.09 ALOGPS solubility 3.47e-05 g/l ALOGPS logp 7.53 ChemAxon pka_strongest_acidic 17.77 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac (2R,7S,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,8-dione ChemAxon average_mass 428.6902 ChemAxon mono_mass 428.36543078 ChemAxon smiles [H][C@]12CC(=O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1CC2=O)[C@H](C)CC[C@@H](CC)C(C)C ChemAxon formula C29H48O2 ChemAxon 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 ChemAxon inchikey HMMVBUVVQLUGQA-RMOVGXNUSA-N ChemAxon polar_surface_area 34.14 ChemAxon refractivity 128.56 ChemAxon polarizability 53.77 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 44244 Specdb::MsMs 44245 Specdb::MsMs 44246 Specdb::MsMs 127416 Specdb::MsMs 127417 Specdb::MsMs 127418 Specdb::MsMs 3603047 Specdb::MsMs 3603048 Specdb::MsMs 3603049 Specdb::MsMs 3603050 Specdb::MsMs 3603051 Specdb::MsMs 3603052 Date Type 1 specific Phoenix dactylifera 42345