1.0 2010-04-08 22:10:20 UTC 2019-11-26 03:07:30 UTC FDB012743 (3beta,5alpha)-3-Hydroxypregn-16-en-20-one Isolated from Lycopersicon esculentum (tomato). (3beta,5alpha)-3-Hydroxypregn-16-en-20-one is found in garden tomato. 16-pregnenolone 16-Pregnolone 3-Hydroxy-(3beta,5alpha)-pregn-16-en-20-one 3beta-Hydroxy-5alpha-pregn-16-en-20-one Pregn-16-en-20-one, 3-hydroxy-, (3beta,5alpha)- C21H32O2 316.4776 316.240230268 1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-14-yl}ethan-1-one 1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-14-yl}ethanone 566-61-0 CC(=O)C1=CCC2C3CCC4CC(O)CCC4(C)C3CCC12C InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3 SFXPZLCQRZASKK-UHFFFAOYSA-N belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton. 20-oxosteroids Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids Aliphatic homopolycyclic compounds 3-hydroxysteroids Androgens and derivatives Cyclic alcohols and derivatives Hydrocarbon derivatives Ketones Organic oxides Secondary alcohols 20-oxosteroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Androgen-skeleton Androstane-skeleton Carbonyl group Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol logp 4.49 ALOGPS logs -4.75 ALOGPS solubility 5.67e-03 g/l ALOGPS melting_point Mp 207-209° (180-183°) logp 3.84 ChemAxon pka_strongest_acidic 18.3 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac 1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-14-yl}ethan-1-one ChemAxon average_mass 316.4776 ChemAxon mono_mass 316.240230268 ChemAxon smiles CC(=O)C1=CCC2C3CCC4CC(O)CCC4(C)C3CCC12C ChemAxon formula C21H32O2 ChemAxon inchi InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3 ChemAxon inchikey SFXPZLCQRZASKK-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 93.78 ChemAxon polarizability 38.29 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 2 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 21410 Specdb::CMs 43845 Specdb::CMs 135904 Specdb::CMs 143638 Specdb::MsMs 71166 Specdb::MsMs 71167 Specdb::MsMs 71168 Specdb::MsMs 129792 Specdb::MsMs 129793 Specdb::MsMs 129794 Specdb::MsMs 3046729 Specdb::MsMs 3046730 Specdb::MsMs 3046731 Specdb::MsMs 3096373 Specdb::MsMs 3096374 Specdb::MsMs 3096375 HMDB34369 #<Reference:0x000055ce32c8fbd0> Garden tomato Type 1 specific Solanum lycopersicum 4081