1.0 2020-03-10 17:02:05 UTC 2020-04-22 18:56:24 UTC BMDB0096154 BMDB96154 Pregnanetriolone (3alpha,5beta,20S)-3,17,20-Trihydroxypregnan-11-one (3a,5b,20S)-3,17,20-Trihydroxypregnan-11-one (3Α,5β,20S)-3,17,20-trihydroxypregnan-11-one 3,17,20-Trihydroxypregnan-11-one (acd/name 4.0) 5alpha,17alpha,20alpha-Triol-11-one 5beta-Pregnane-3alpha,17alpha,20alpha-triol-11-one 11-Keto-pregnanetriol 3 alpha,17 alpha,20 alpha-Trihydroxy-5 beta-pregnan-11-one 5b-Pregnane-3a,17a,20a-triol-11-one 5Β-pregnane-3α,17α,20α-triol-11-one Pregnanetriolone C21H34O4 350.4923 350.245709576 (1S,2S,5R,7R,10S,11S,14R,15S)-5,14-dihydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one (1S,2S,5R,7R,10S,11S,14R,15S)-5,14-dihydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one 603-99-6 [H][C@@](C)(O)[C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h12-16,18,22-23,25H,4-11H2,1-3H3/t12-,13+,14+,15-,16-,18+,19-,20-,21-/m0/s1 WKFXHNDWEHDGQD-ZQRGSSBZSA-N belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Gluco/mineralocorticoids, progestogins and derivatives 11-oxosteroids 17-hydroxysteroids 3-alpha-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Ketones Organic oxides Secondary alcohols Tertiary alcohols 11-oxosteroid 17-hydroxysteroid 20-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Progestogin-skeleton Secondary alcohol Tertiary alcohol Aliphatic homopolycyclic compounds corticosteroid hormone logp 2.32 ALOGPS logs -3.42 ALOGPS logp 1.93 ChemAxon pka_strongest_acidic 13.4 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (1S,2S,5R,7R,10S,11S,14R,15S)-5,14-dihydroxy-14-[(1S)-1-hydroxyethyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-17-one ChemAxon average_mass 350.4923 ChemAxon mono_mass 350.245709576 ChemAxon smiles [H][C@@](C)(O)[C@@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@]([H])(O)CC[C@]4(C)[C@@]3([H])C(=O)C[C@]12C ChemAxon formula C21H34O4 ChemAxon inchi InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h12-16,18,22-23,25H,4-11H2,1-3H3/t12-,13+,14+,15-,16-,18+,19-,20-,21-/m0/s1 ChemAxon inchikey WKFXHNDWEHDGQD-ZQRGSSBZSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 95.9 ChemAxon polarizability 40.09 ChemAxon rotatable_bond_count 1 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 13650 Specdb::CMs 47646 Specdb::CMs 170056 Specdb::MsMs 296092 Specdb::MsMs 296093 Specdb::MsMs 296094 Specdb::MsMs 337300 Specdb::MsMs 337301 Specdb::MsMs 337302 Specdb::MsMs 2787109 Specdb::MsMs 2787110 Specdb::MsMs 2787111 Specdb::MsMs 2918933 Specdb::MsMs 2918934 Specdb::MsMs 2918935 FDB111688 223202 79870 150786 C15368 Pregnanetriolone