1.0 2016-09-30 22:29:39 UTC 2020-04-22 15:03:16 UTC BMDB0000380 BMDB00380 2-Hydroxyestradiol-3-methyl ether (17beta)-3-Methoxyestra-1(10),2,4-triene-2,17-diol 2,3,17beta-Trihydroxy-1,3,5[10]-estratriene 2-methyl ether 2-Hydroxy-3-methoxy-17beta-estradiol 3,17beta-Dihydroxy-2-methoxy-1,3,5[10]-estratriene 3-Methoxy-1,3,5[10]-estratriene-2,17beta-diol 3-O-Methyl-2-hydroxyestradiol (17b)-3-Methoxyestra-1(10),2,4-triene-2,17-diol (17Β)-3-methoxyestra-1(10),2,4-triene-2,17-diol 2,3,17b-Trihydroxy-1,3,5[10]-estratriene 2-methyl ether 2,3,17Β-trihydroxy-1,3,5[10]-estratriene 2-methyl ether 2-Hydroxy-3-methoxy-17b-estradiol 2-Hydroxy-3-methoxy-17β-estradiol 3,17b-Dihydroxy-2-methoxy-1,3,5[10]-estratriene 3,17Β-dihydroxy-2-methoxy-1,3,5[10]-estratriene 3-Methoxy-1,3,5[10]-estratriene-2,17b-diol 3-Methoxy-1,3,5[10]-estratriene-2,17β-diol 2-OH-3-MeOE2 2-Hydroxy-3-methoxyestradiol (17b)-3-Methoxy-estra-1,3,5(10)-triene-2,17-diol 2-Hydroxy-17b-estradiol 3-methyl ether 2-Hydroxyestradiol 3-methyl ether 2-Hydroxyestradiol-3-methylether2-hydroxy-3-methoxy-17beta-estradiol 2H3MeOE2 3-Methoxy-estra-1,3,5(10)-triene-2,17b-diol C19H26O3 302.4079 302.188194698 (1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-4,14-diol (1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-4,14-diol 5976-65-8 [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC)C(O)=C3 InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 MMKYSUOJWFKECQ-SSTWWWIQSA-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 1-hydroxy-2-unsubstituted benzenoids 17-hydroxysteroids Alkyl aryl ethers Anisoles Cyclic alcohols and derivatives Hydrocarbon derivatives Phenanthrenes and derivatives Secondary alcohols Tetralins 1-hydroxy-2-unsubstituted benzenoid 17-hydroxysteroid 2-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 3.70 ALOGPS logs -4.48 ALOGPS logp 3.59 ChemAxon pka_strongest_acidic 10.32 ChemAxon pka_strongest_basic -0.88 ChemAxon iupac (1S,10R,11S,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2(7),3,5-triene-4,14-diol ChemAxon average_mass 302.4079 ChemAxon mono_mass 302.188194698 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(O)=C3 ChemAxon formula C19H26O3 ChemAxon inchi InChI=1S/C19H26O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,18,20-21H,3-8H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1 ChemAxon inchikey MMKYSUOJWFKECQ-SSTWWWIQSA-N ChemAxon polar_surface_area 49.69 ChemAxon refractivity 86.37 ChemAxon polarizability 35.22 ChemAxon rotatable_bond_count 1 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 10406 Specdb::CMs 37481 Specdb::CMs 135009 Specdb::CMs 142743 Specdb::CMs 1060109 Specdb::CMs 1060111 Specdb::CMs 1060114 Specdb::CMs 1060116 Specdb::CMs 1060117 Specdb::MsMs 42789 Specdb::MsMs 42790 Specdb::MsMs 42791 Specdb::MsMs 131190 Specdb::MsMs 131191 Specdb::MsMs 131192 Specdb::MsMs 2749282 Specdb::MsMs 2749283 Specdb::MsMs 2749284 Specdb::MsMs 2933136 Specdb::MsMs 2933137 Specdb::MsMs 2933138 500 515 FDB021998 39369 5368 30835 Gill, Julie C.; Marples, Brian A.; Traynor, John R. Regioselective 2-hydroxylation of 3-methoxyestra-1,3,5(10)-trienes via chromium carbonyl complexes. Tetrahedron Letters (1987), 28(23), 2643-4.