1.0 2016-09-30 22:30:10 UTC 2020-04-22 15:03:26 UTC BMDB0000406 BMDB00406 16-Ketoestradiol 16-oxo-17beta-Estradiol 16-oxo-17b-Estradiol 16-oxo-17Β-estradiol 1,3,5(10)-Estratriene-3,17b-diol-16-one 16-Keto-17b-estradiol 16-Oxoestradiol 16-Oxoestradiol-17b 3,17b-Dihydroxyestra-1,3,5(10)-trien-16-one 16-Ketoestradiol, (17beta)-isomer, 4-(14)C-labeled 16-Ketoestradiol, (17alpha)-isomer (17beta)-3,17-Dihydroxyestra-1,3,5(10)-trien-16-one C18H22O3 286.3655 286.15689457 (1S,10R,11S,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-one 16-ketoestradiol 566-75-6 [H][C@@]12CC(=O)[C@H](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/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1 KJDGFQJCHFJTRH-YONAWACDSA-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-oxosteroids 17-hydroxysteroids 3-hydroxysteroids Cyclic alcohols and derivatives Cyclic ketones Hydrocarbon derivatives Organic oxides Phenanthrenes and derivatives Secondary alcohols Tetralins 1-hydroxy-2-unsubstituted benzenoid 16-oxosteroid 17-hydroxysteroid 3-hydroxysteroid Alcohol Aromatic homopolycyclic compound Benzenoid Carbonyl group Cyclic alcohol Cyclic ketone Estrogen-skeleton Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Phenanthrene Secondary alcohol Tetralin Aromatic homopolycyclic compounds 16-oxo steroid C18 steroids (estrogens) and derivatives Solid logp 2.40 ALOGPS logs -3.79 ALOGPS logp 3.08 ChemAxon pka_strongest_acidic 10.33 ChemAxon pka_strongest_basic -3.7 ChemAxon iupac (1S,10R,11S,14R,15S)-5,14-dihydroxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-13-one ChemAxon average_mass 286.3655 ChemAxon mono_mass 286.15689457 ChemAxon smiles [H][C@@]12CC(=O)[C@H](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/h3,5,8,13-15,17,19,21H,2,4,6-7,9H2,1H3/t13-,14-,15+,17+,18+/m1/s1 ChemAxon inchikey KJDGFQJCHFJTRH-YONAWACDSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 80.37 ChemAxon polarizability 32.35 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::MsMs 301141 Specdb::MsMs 301142 Specdb::MsMs 301143 Specdb::MsMs 343594 Specdb::MsMs 343595 Specdb::MsMs 343596 Specdb::MsMs 2775002 Specdb::MsMs 2775003 Specdb::MsMs 2775004 Specdb::MsMs 2906820 Specdb::MsMs 2906821 Specdb::MsMs 2906822 Specdb::CMs 15867 Specdb::CMs 37506 Specdb::CMs 154314 Specdb::CMs 1060790 Specdb::CMs 1060792 Specdb::CMs 1060794 Specdb::CMs 1060795 Specdb::CMs 1060797 Specdb::CMs 1060799 Specdb::CMs 1060801 Specdb::CMs 1060803 Specdb::CMs 1060805 Specdb::CMs 1060806 Specdb::CMs 1060808 Specdb::CMs 1060810 Specdb::CMs 1060812 Specdb::CMs 1060814 Specdb::CMs 1060816 Specdb::CMs 1060818 Specdb::CMs 1060820 FDB022022 59791 66417 1150238 C14383 16-Ketoestradiol 5395 Tong, Zhengshou; Gan, Guizhi; Li, Lu. Syntheses of 16-substituted estradiol derivatives. Yiyao Gongye (1984), (8), 14-17.