1.0 2010-04-08 22:14:17 UTC 2019-11-26 03:17:23 UTC FDB019328 (5alpha,14alpha,24R)-14-Methylergostan-3-one Constituent of mature wheat straw (Triticum aestivum). (5alpha,14alpha,24R)-14-Methylergostan-3-one is found in wheat and cereals and cereal products. (5alpha,24R)-Ergostan-3-one C29H50O 414.7067 414.386166222 14-(5,6-dimethylheptan-2-yl)-2,11,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one 14-(5,6-dimethylheptan-2-yl)-2,11,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one 151676-47-0 CC(C)C(C)CCC(C)C1CCC2(C)C3CCC4CC(=O)CCC4(C)C3CCC12C InChI=1S/C29H50O/c1-19(2)20(3)8-9-21(4)24-13-16-29(7)26-11-10-22-18-23(30)12-15-27(22,5)25(26)14-17-28(24,29)6/h19-22,24-26H,8-18H2,1-7H3 WOVIRZFRRNEFES-UHFFFAOYSA-N belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton. Ergosterols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Aliphatic homopolycyclic compounds 3-oxosteroids Cyclic ketones Hydrocarbon derivatives Organic oxides 3-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cyclic ketone Ergosterol-skeleton Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid logp 7.06 ALOGPS logs -7.46 ALOGPS solubility 1.42e-05 g/l ALOGPS melting_point Mp 152-155° logp 8.31 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac 14-(5,6-dimethylheptan-2-yl)-2,11,15-trimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one ChemAxon average_mass 414.7067 ChemAxon mono_mass 414.386166222 ChemAxon smiles CC(C)C(C)CCC(C)C1CCC2(C)C3CCC4CC(=O)CCC4(C)C3CCC12C ChemAxon formula C29H50O ChemAxon inchi InChI=1S/C29H50O/c1-19(2)20(3)8-9-21(4)24-13-16-29(7)26-11-10-22-18-23(30)12-15-27(22,5)25(26)14-17-28(24,29)6/h19-22,24-26H,8-18H2,1-7H3 ChemAxon inchikey WOVIRZFRRNEFES-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 127.76 ChemAxon polarizability 53.11 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10908 Specdb::CMs 164631 Specdb::MsMs 98286 Specdb::MsMs 98287 Specdb::MsMs 98288 Specdb::MsMs 163176 Specdb::MsMs 163177 Specdb::MsMs 163178 Specdb::MsMs 2273775 Specdb::MsMs 2273776 Specdb::MsMs 2273777 Specdb::MsMs 3091187 Specdb::MsMs 3091188 Specdb::MsMs 3091189 HMDB39699 #<Reference:0x000055ce30347570> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Wheat Type 1 specific Triticum 4564