2.0 2015-09-08 17:48:34 -0600 2015-09-08 17:48:34 -0600 ECMDB24027 M2MDB006144 Tetrahydrocorticosterone C21H34O4 350.4923 350.245709576 1-[(1S,2S,5R,7R,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethan-1-one 1-[(1S,2S,5R,7R,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethanone [H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])C2CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14?,15+,16-,17+,19-,20+,21+/m1/s1 RHQQHZQUAMFINJ-DSCSGEDNSA-N logp 2.07 ALOGPS logs -3.47 ALOGPS solubility 1.20e-01 g/l ALOGPS logp 1.86 ChemAxon pka_strongest_acidic 13.86 ChemAxon pka_strongest_basic -0.25 ChemAxon iupac 1-[(1S,2S,5R,7R,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethan-1-one ChemAxon average_mass 350.4923 ChemAxon mono_mass 350.245709576 ChemAxon smiles [H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])C2CC[C@]2([H])C[C@H](O)CC[C@]12C ChemAxon formula C21H34O4 ChemAxon inchi InChI=1S/C21H34O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14?,15+,16-,17+,19-,20+,21+/m1/s1 ChemAxon inchikey RHQQHZQUAMFINJ-DSCSGEDNSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 96.2 ChemAxon polarizability 39.88 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 12057 Specdb::CMs 37393 Specdb::MsMs 27236 Specdb::MsMs 27237 Specdb::MsMs 27238 Specdb::MsMs 33794 Specdb::MsMs 33795 Specdb::MsMs 33796