1.0 2016-09-30 23:19:26 UTC 2020-04-22 15:16:36 UTC BMDB0005972 BMDB05972 Tetrahydrodeoxycortisol Tetrahydro-11-deoxycortisol 11-Deoxytetrahydrocortisol 3alpha,17alpha,21-Trihydroxy-5beta-pregnan-20-one 5beta-Pregnane-3alpha,17alpha,21-triol-20-one tetrahydro-S Tetrahydrocortexolone 5 beta-Pregnane-3alpha,17alpha,21-triol-20-one tetrahydro Compound S 3 alpha, 17,21-Trihydroxy-5 beta-pregnan-20-one tetrahydro-Reichstein's substance S Trihydroxypregnanone 3alpha,5beta-THS C21H34O4 350.4923 350.245709576 1-[(1S,2S,5R,7R,10R,11S,14R,15S)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-hydroxyethan-1-one tetrahydro-s 68-60-0 [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1 UPTAPIKFKZGAGM-FAIYVORSSA-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 17-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 Tertiary alcohols 17-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 Tertiary alcohol Aliphatic homopolycyclic compounds 21-hydroxy steroid Glycine conjugates Solid logp 2.49 ALOGPS logs -3.90 ALOGPS logp 2.42 ChemAxon pka_strongest_acidic 12.59 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac 1-[(1S,2S,5R,7R,10R,11S,14R,15S)-5,14-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@](O)(C(=O)CO)[C@@]1(C)CC[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/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3/t13-,14-,15-,16+,17+,19+,20+,21+/m1/s1 ChemAxon inchikey UPTAPIKFKZGAGM-FAIYVORSSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 96.01 ChemAxon polarizability 40.06 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 15066 Specdb::CMs 29609 Specdb::CMs 38925 Specdb::CMs 99911 Specdb::CMs 164711 Specdb::MsMs 56361 Specdb::MsMs 56362 Specdb::MsMs 56363 Specdb::MsMs 111759 Specdb::MsMs 111760 Specdb::MsMs 111761 Specdb::MsMs 2413420 Specdb::MsMs 2413421 Specdb::MsMs 2413422 Specdb::MsMs 2552222 Specdb::MsMs 2552223 Specdb::MsMs 2552224 FDB023794 58998 65555 C14594 34352