1.0 2010-04-08 22:12:07 UTC 2019-11-26 03:12:26 UTC FDB015910 Smilagenone Constituent of the wild yam Dioscorea deltoidea. Smilagenone is found in root vegetables. (5beta,25R)-Spirostan-3-one 25-Episarsasapogenone Sarsasapogenone Smilagenone Spirostan-3-one Spirostan-3-one, (5beta,25R)- C27H42O3 414.6206 414.31339521 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16'-one 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16'-one 512-07-2 CC1C2C(CC3C4CCC5CC(=O)CCC5(C)C4CCC23C)OC11CCC(C)CO1 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3 CIBAPVLFORANSS-UHFFFAOYSA-N belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Triterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Triterpenoids Aliphatic heteropolycyclic compounds 3-oxosteroids Cyclic ketones Hydrocarbon derivatives Ketals Organic oxides Oxacyclic compounds Oxanes Spirostanes and derivatives Tetrahydrofurans 3-oxosteroid Acetal Aliphatic heteropolycyclic compound Carbonyl group Cyclic ketone Hydrocarbon derivative Ketal Ketone Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Oxosteroid Spirostane skeleton Steroid Tetrahydrofuran Triterpenoid logp 4.14 ALOGPS logs -7.15 ALOGPS solubility 2.92e-05 g/l ALOGPS melting_point Mp 188-189° logp 5.54 ChemAxon pka_strongest_basic -4 ChemAxon iupac 5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-16'-one ChemAxon average_mass 414.6206 ChemAxon mono_mass 414.31339521 ChemAxon smiles CC1C2C(CC3C4CCC5CC(=O)CCC5(C)C4CCC23C)OC11CCC(C)CO1 ChemAxon formula C27H42O3 ChemAxon inchi InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-18,20-24H,5-15H2,1-4H3 ChemAxon inchikey CIBAPVLFORANSS-UHFFFAOYSA-N ChemAxon polar_surface_area 35.53 ChemAxon refractivity 118.39 ChemAxon polarizability 49.65 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20874 Specdb::CMs 159176 Specdb::MsMs 7244 Specdb::MsMs 7245 Specdb::MsMs 7246 Specdb::MsMs 7988 Specdb::MsMs 7989 Specdb::MsMs 7990 Specdb::MsMs 13916 Specdb::MsMs 13917 Specdb::MsMs 13918 Specdb::MsMs 14660 Specdb::MsMs 14661 Specdb::MsMs 14662 Specdb::MsMs 2822228 Specdb::MsMs 2822229 Specdb::MsMs 2822230 Specdb::MsMs 2860003 Specdb::MsMs 2860004 Specdb::MsMs 2860005 HMDB36941 #<Reference:0x000055ce31f92dd8> Root vegetables Unknown generic