1.0 2016-09-30 22:28:58 UTC 2020-04-22 15:03:04 UTC BMDB0000344 BMDB00344 2-Methoxyestradiol-3-methylether (17b)-2,3-Dimethoxy-estra-1,3,5(10)-trien-17-ol 2,3-Dimethoxy-estra-1,3,5(10)-trien-17b-ol 2-Hydroxy-17b-estradiol 2,3-dimethyl ether 2-Hydroxyestradiol 2,3-dimethyl ether 2-Methoxy-17b-estradiol 3-methyl ether 2-Methoxyestradiol-3-O-methyl ether C20H28O3 316.4345 316.203844762 (1S,10R,11S,14S,15S)-4,5-dimethoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-ol (1S,10R,11S,14S,15S)-4,5-dimethoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-ol 5976-67-0 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C(OC)=C3 InChI=1S/C20H28O3/c1-20-9-8-13-14(16(20)6-7-19(20)21)5-4-12-10-17(22-2)18(23-3)11-15(12)13/h10-11,13-14,16,19,21H,4-9H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1 AVCFXYYRWRZONV-BKRJIHRRSA-N belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Estrane steroids 17-hydroxysteroids Alkyl aryl ethers Anisoles Cyclic alcohols and derivatives Hydrocarbon derivatives Phenanthrenes and derivatives Secondary alcohols Tetralins 17-hydroxysteroid Alcohol Alkyl aryl ether Anisole Aromatic homopolycyclic compound Benzenoid Cyclic alcohol Estrane-skeleton Ether Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Phenanthrene Secondary alcohol Tetralin Aromatic homopolycyclic compounds C18 steroids (estrogens) and derivatives Solid logp 3.90 ALOGPS logs -5.44 ALOGPS logp 3.73 ChemAxon pka_strongest_acidic 19.38 ChemAxon pka_strongest_basic -0.88 ChemAxon iupac (1S,10R,11S,14S,15S)-4,5-dimethoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-trien-14-ol ChemAxon average_mass 316.4345 ChemAxon mono_mass 316.203844762 ChemAxon smiles [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C(OC)=C3 ChemAxon formula C20H28O3 ChemAxon inchi InChI=1S/C20H28O3/c1-20-9-8-13-14(16(20)6-7-19(20)21)5-4-12-10-17(22-2)18(23-3)11-15(12)13/h10-11,13-14,16,19,21H,4-9H2,1-3H3/t13-,14+,16-,19-,20-/m0/s1 ChemAxon inchikey AVCFXYYRWRZONV-BKRJIHRRSA-N ChemAxon polar_surface_area 38.69 ChemAxon refractivity 90.85 ChemAxon polarizability 37.37 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 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 317647 Specdb::MsMs 317648 Specdb::MsMs 317649 Specdb::MsMs 364159 Specdb::MsMs 364160 Specdb::MsMs 364161 Specdb::MsMs 2340507 Specdb::MsMs 2340508 Specdb::MsMs 2340509 Specdb::MsMs 2625503 Specdb::MsMs 2625504 Specdb::MsMs 2625505 Specdb::CMs 23275 Specdb::CMs 37448 Specdb::CMs 154871 Specdb::CMs 1059075 4800646 6079438 FDB021967 5330 89192 Rao, P. Narashimha; Axelrod, Leonard R. 2-Hydroxyestrogens. II. Synthesis of 2,3-dihydroxyestra-1,3,5(10)-trien-17-one and estra-1,3,5(10)-triene-2,3,16a,17b-tetraol. Journal of the Chemical Society (1961), 4769-73.