1.0 2010-04-08 22:14:17 UTC 2019-11-26 03:17:23 UTC FDB019329 (5alpha,14alpha)-14-Methylcholestan-3-one Constituent of mature wheat straw (Triticum aestivum). (5alpha,14alpha)-14-Methylcholestan-3-one is found in wheat and cereals and cereal products. C28H48O 400.6801 400.370516158 2,11,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one 2,11,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one 54411-55-1 CC(C)CCCC(C)C1CCC2(C)C3CCC4CC(=O)CCC4(C)C3CCC12C InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h19-21,23-25H,7-18H2,1-6H3 ZMYBKDLUDWAJSA-UHFFFAOYSA-N belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Cholesterols and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Aliphatic homopolycyclic compounds 3-oxosteroids Cyclic ketones Hydrocarbon derivatives Organic oxides 3-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cholesterol-skeleton Cyclic ketone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid logp 7.23 ALOGPS logs -7.41 ALOGPS solubility 1.56e-05 g/l ALOGPS logp 8.03 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac 2,11,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one ChemAxon average_mass 400.6801 ChemAxon mono_mass 400.370516158 ChemAxon smiles CC(C)CCCC(C)C1CCC2(C)C3CCC4CC(=O)CCC4(C)C3CCC12C ChemAxon formula C28H48O ChemAxon inchi InChI=1S/C28H48O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h19-21,23-25H,7-18H2,1-6H3 ChemAxon inchikey ZMYBKDLUDWAJSA-UHFFFAOYSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 123.21 ChemAxon polarizability 51.65 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 10546 Specdb::CMs 146695 Specdb::MsMs 93759 Specdb::MsMs 93760 Specdb::MsMs 93761 Specdb::MsMs 157590 Specdb::MsMs 157591 Specdb::MsMs 157592 Specdb::MsMs 2831380 Specdb::MsMs 2831381 Specdb::MsMs 2831382 Specdb::MsMs 2847263 Specdb::MsMs 2847264 Specdb::MsMs 2847265 HMDB39700 #<Reference:0x000055ce316aa478> Breakfast cereal Type 2 specific Cereals and cereal products Unknown generic Wheat Type 1 specific Triticum 4564