2.0 2015-09-08 17:48:22 -0600 2015-09-08 17:48:22 -0600 ECMDB24008 M2MDB006125 2-Methoxyestrone C19H24O3 300.3921 300.172544634 (1S,10R,11S,15S)-5-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one (1S,10R,11S,15S)-5-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3 InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 WHEUWNKSCXYKBU-QPWUGHHJSA-N logp 3.50 ALOGPS logs -4.60 ALOGPS solubility 7.49e-03 g/l ALOGPS logp 4.15 ChemAxon pka_strongest_acidic 10.29 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (1S,10R,11S,15S)-5-hydroxy-4-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-one ChemAxon average_mass 300.3921 ChemAxon mono_mass 300.172544634 ChemAxon smiles [H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C(OC)=C3 ChemAxon formula C19H24O3 ChemAxon inchi InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 ChemAxon inchikey WHEUWNKSCXYKBU-QPWUGHHJSA-N ChemAxon polar_surface_area 46.53 ChemAxon refractivity 85.55 ChemAxon polarizability 34.34 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 2161 Specdb::CMs 2170 Specdb::CMs 23019 Specdb::CMs 30947 Specdb::CMs 30948 Specdb::CMs 37240 Specdb::CMs 148719 Specdb::CMs 1046875 Specdb::CMs 1046877 Specdb::CMs 1046879 Specdb::NmrOneD 1026 Specdb::NmrOneD 297235 Specdb::NmrOneD 297236 Specdb::NmrOneD 297237 Specdb::NmrOneD 297238 Specdb::NmrOneD 297239 Specdb::NmrOneD 297240 Specdb::NmrOneD 297241 Specdb::NmrOneD 297242 Specdb::NmrOneD 297243 Specdb::NmrOneD 297244 Specdb::NmrOneD 297245 Specdb::NmrOneD 297246 Specdb::NmrOneD 297247 Specdb::NmrOneD 297248 Specdb::NmrOneD 297249 Specdb::NmrOneD 297250 Specdb::NmrOneD 297251 Specdb::NmrOneD 297252 Specdb::NmrOneD 297253 Specdb::NmrOneD 297254 Specdb::MsMs 13 Specdb::MsMs 14 Specdb::MsMs 15 Specdb::MsMs 317137 Specdb::MsMs 317138 Specdb::MsMs 317139 Specdb::MsMs 363541 Specdb::MsMs 363542 Specdb::MsMs 363543 Specdb::MsMs 2280640 Specdb::MsMs 2280641 Specdb::MsMs 2280642 Specdb::MsMs 3084619 Specdb::MsMs 3084620 Specdb::MsMs 3084621 Specdb::NmrTwoD 919