1.0 2016-09-30 22:30:55 UTC 2020-04-22 15:03:39 UTC BMDB0000449 BMDB00449 5a-Tetrahydrocorticosterone 3a,11b,21-Trihydroxy-5a-pregnan-20-one 3a,5a-Tetrahydrocorticosterone 5a-Pregnane-3a,11b,21-triol-20-one Allotetrahydrocorticosterone 5Α-tetrahydrocorticosterone Tetrahydrocorticosterone Tetrahydrocorticosterone, (3alpha,5beta,11alpha)-isomer Tetrahydrocorticosterone, (3beta,5alpha,11beta)-isomer Tetrahydrocorticosterone, (3beta,5beta)-isomer Tetrahydrocorticosterone, (5alpha)-isomer 3 beta,11 beta,21-Trihydroxy-5 alpha-pregnan-20-one AlloTHB Allopregnane-3 beta,11 beta,21-triol-20-one Tetrahydrocorticosterone, (3alpha,5alpha)-isomer 5a-Tetrahydrocorticosterone C21H34O4 350.4923 350.245709576 1-[(1S,2S,5R,7S,10S,11S,14S,15S,17S)-5,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethan-1-one allotetrahydrocorticosterone 600-63-5 [H][C@@]12CC[C@H](C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CC[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-/m0/s1 RHQQHZQUAMFINJ-NZTKVECHSA-N belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids 21-hydroxysteroids 11-beta-hydroxysteroids 20-oxosteroids 3-alpha-hydroxysteroids Alpha-hydroxy ketones Cyclic alcohols and derivatives Gluco/mineralocorticoids, progestogins and derivatives Hydrocarbon derivatives Organic oxides Primary alcohols Secondary alcohols 11-beta-hydroxysteroid 11-hydroxysteroid 20-oxosteroid 21-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Alpha-hydroxy ketone Carbonyl group Cyclic alcohol Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Pregnane-skeleton Primary alcohol Progestogin-skeleton Secondary alcohol Aliphatic homopolycyclic compounds C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives Solid logp 2.07 ALOGPS logs -3.47 ALOGPS logp 1.86 ChemAxon pka_strongest_acidic 13.86 ChemAxon pka_strongest_basic -0.25 ChemAxon iupac 1-[(1S,2S,5R,7S,10S,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])[C@@]2([H])CC[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-/m0/s1 ChemAxon inchikey RHQQHZQUAMFINJ-NZTKVECHSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 96.2 ChemAxon polarizability 40.16 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 3 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 23742 Specdb::CMs 37543 Specdb::CMs 157581 Specdb::CMs 1062827 Specdb::CMs 1062829 Specdb::CMs 1062831 Specdb::CMs 1062833 Specdb::CMs 1062834 Specdb::CMs 1062837 Specdb::CMs 1062839 Specdb::CMs 1062841 Specdb::CMs 1062843 Specdb::CMs 1062845 Specdb::CMs 1062847 Specdb::CMs 1062849 Specdb::CMs 1062851 Specdb::CMs 1062853 Specdb::CMs 1062855 Specdb::CMs 1062857 Specdb::CMs 1062859 Specdb::CMs 1062861 Specdb::CMs 1062863 Specdb::CMs 1062865 Specdb::CMs 1062867 Specdb::CMs 1062869 Specdb::MsMs 46275 Specdb::MsMs 46276 Specdb::MsMs 46277 Specdb::MsMs 123666 Specdb::MsMs 123667 Specdb::MsMs 123668 Specdb::MsMs 2272866 Specdb::MsMs 2272867 Specdb::MsMs 2272868 Specdb::MsMs 3068629 Specdb::MsMs 3068630 Specdb::MsMs 3068631 FDB022053 91970 101790 89328 5438 Harnik, M. Syntheses of steroid metabolites. III. Steroids (1963), 2(5), 485-98.