1.0 2010-04-08 22:04:34 UTC 2019-11-26 02:54:48 UTC FDB000440 alpha-Solanigrine Alkaloid from Solanum melanocerasum (garden huckleberry). alpha-Solanigrine is found in fruits. a-Solanigrine C27H43NO2 413.6358 413.329379625 5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-en-16-ol solassodine 126-17-0 CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1 InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3 KWVISVAMQJWJSZ-UHFFFAOYSA-N belongs to the class of organic compounds known as spirosolanes and derivatives. These are steroidal alkaloids with a structure containing a spirosolane skeleton. Siporosolane is a polycyclic compound that is characterized by a 1-oxa-6-azaspiro[4.5]decane moiety where the oxolane ring is fused to a docosahydronaphth[2,1:4',5']indene ring system. Spirosolane arises from the conversion of a cholestane side-chain into a bicyclic system containing a piperidine and a tetrahydrofuran ring. Spirosolanes and derivatives Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Aliphatic heteropolycyclic compounds 3-hydroxy delta-5-steroids Alkaloids and derivatives Azacyclic compounds Azaspirodecane derivatives Azasteroids and derivatives Cyclic alcohols and derivatives Delta-5-steroids Dialkylamines Hemiaminals Hydrocarbon derivatives Organopnictogen compounds Oxacyclic compounds Piperidines Secondary alcohols Tetrahydrofurans 3-hydroxy-delta-5-steroid 3-hydroxysteroid Alcohol Aliphatic heteropolycyclic compound Alkaloid or derivatives Amine Azacycle Azaspirodecane Azasteroid Cyclic alcohol Delta-5-steroid Hemiaminal Hydrocarbon derivative Hydroxysteroid Organic nitrogen compound Organic oxygen compound Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Piperidine Secondary alcohol Secondary aliphatic amine Secondary amine Spirosolane skeleton Tetrahydrofuran logp 4.45 ALOGPS logs -5.69 ALOGPS solubility 8.38e-04 g/l ALOGPS logp 4.61 ChemAxon pka_strongest_acidic 18.2 ChemAxon pka_strongest_basic 9.54 ChemAxon iupac 5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane-6,2'-piperidin]-18-en-16-ol ChemAxon average_mass 413.6358 ChemAxon mono_mass 413.329379625 ChemAxon smiles CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1 ChemAxon formula C27H43NO2 ChemAxon inchi InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3 ChemAxon inchikey KWVISVAMQJWJSZ-UHFFFAOYSA-N ChemAxon polar_surface_area 41.49 ChemAxon refractivity 121.95 ChemAxon polarizability 50.31 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 14820 Specdb::CMs 44299 Specdb::CMs 135380 Specdb::CMs 143114 Specdb::MsMs 8093 Specdb::MsMs 8094 Specdb::MsMs 8095 Specdb::MsMs 14765 Specdb::MsMs 14766 Specdb::MsMs 14767 Specdb::MsMs 20357 Specdb::MsMs 20358 Specdb::MsMs 20359 Specdb::MsMs 21908 Specdb::MsMs 21909 Specdb::MsMs 21910 Specdb::MsMs 449518 Specdb::MsMs 449519 Specdb::MsMs 449520 Specdb::MsMs 2327172 Specdb::MsMs 2327173 Specdb::MsMs 2327174 Specdb::MsMs 2612248 Specdb::MsMs 2612249 Specdb::MsMs 2612250 Fruits Unknown generic