1.0 2016-09-30 22:28:23 UTC 2020-04-22 15:02:53 UTC BMDB0000313 BMDB00313 16b-Hydroxyestrone (16beta)-3,16-Dihydroxyestra-1,3,5(10)-trien-17-one 16-Hydroxyestrone 3,16-Dihydroxyestra-1,3,5(10)-trien-17-one 3,16beta-Dihydroxy-estra-1,3,5(10)-trien-17-one (16b)-3,16-Dihydroxyestra-1,3,5(10)-trien-17-one (16Β)-3,16-dihydroxyestra-1,3,5(10)-trien-17-one 3,16b-Dihydroxy-estra-1,3,5(10)-trien-17-one 3,16Β-dihydroxy-estra-1,3,5(10)-trien-17-one 16alpha-Hydroxyestrone 16beta-Hydroxyestrone 3,16-Dihydroxy-estra-1,3,5(10)-trien-17-one 16 alpha-Hydroxyestrone 16 beta-Hydroxyestrone 16-alpha-Hydroxyestrone C18H22O3 286.3655 286.15689457 (1S,10R,11S,13S,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-one 16 α-hydroxyestrone 966-06-3 [H][C@@]12C[C@H](O)C(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18+/m1/s1 WPOCIZJTELRQMF-LFRCEIEQSA-N belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrogens and derivatives 1-hydroxy-2-unsubstituted benzenoids 16-beta-hydroxysteroids 17-oxosteroids 3-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Ketones Organic oxides Phenanthrenes and derivatives Secondary alcohols Tetralins 1-hydroxy-2-unsubstituted benzenoid 16-beta-hydroxysteroid 16-hydroxysteroid 17-oxosteroid 3-hydroxysteroid Alcohol Aromatic homopolycyclic compound Benzenoid Carbonyl group Cyclic alcohol Estrogen-skeleton Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Phenanthrene Secondary alcohol Tetralin Aromatic homopolycyclic compounds 16beta-hydroxy steroid C18 steroids (estrogens) and derivatives organic molecular entity Solid logp 2.45 ALOGPS logs -3.79 ALOGPS logp 3.44 ChemAxon pka_strongest_acidic 10.33 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac (1S,10R,11S,13S,15S)-5,13-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-one ChemAxon average_mass 286.3655 ChemAxon mono_mass 286.15689457 ChemAxon smiles [H][C@@]12C[C@H](O)C(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3 ChemAxon formula C18H22O3 ChemAxon inchi InChI=1S/C18H22O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-16,19-20H,2,4,6-7,9H2,1H3/t13-,14-,15+,16+,18+/m1/s1 ChemAxon inchikey WPOCIZJTELRQMF-LFRCEIEQSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 80.57 ChemAxon polarizability 32.29 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 17829 Specdb::CMs 37421 Specdb::CMs 135486 Specdb::CMs 143220 Specdb::CMs 1057837 Specdb::CMs 1057839 Specdb::CMs 1057841 Specdb::CMs 1057843 Specdb::CMs 1057845 Specdb::CMs 1057847 Specdb::CMs 1057849 Specdb::CMs 1057851 Specdb::CMs 1057853 Specdb::CMs 1057855 Specdb::CMs 1057857 Specdb::MsMs 305476 Specdb::MsMs 305477 Specdb::MsMs 305478 Specdb::MsMs 348895 Specdb::MsMs 348896 Specdb::MsMs 348897 Specdb::MsMs 2390551 Specdb::MsMs 2390552 Specdb::MsMs 2390553 Specdb::MsMs 2574673 Specdb::MsMs 2574674 Specdb::MsMs 2574675 C05300 17215934 22833517 FDB021940 5302 87628 Biggerstaff, W. R.; Gallagher, T. F. 3,16b-Dihydroxy-1,3,5-estratrien-17-one and related compounds. Journal of Organic Chemistry (1957), 22 1220-2.