1.0 2020-03-26 13:18:26 UTC 2020-04-22 20:21:37 UTC BMDB0109613 Pregnanetriol 5-beta-Pregnane-3,17,20-triol 5beta-Pregnane-3alpha,17alpha,20alpha-triol C21H36O3 336.5087 336.266445018 (1S,2S,5R,7R,10R,11S,14R,15S)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol (1S,2S,5R,7R,10R,11S,14R,15S)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol 27178-64-9 [H][C@@]12CC[C@](O)(C(C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13?,14-,15-,16-,17+,18+,19+,20+,21+/m1/s1 SCPADBBISMMJAW-HWPIAJDMSA-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 17-hydroxysteroids 3-alpha-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Secondary alcohols Tertiary alcohols 17-hydroxysteroid 20-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Progestogin-skeleton Secondary alcohol Tertiary alcohol Aliphatic homopolycyclic compounds logp 3.39 ALOGPS logs -3.85 ALOGPS logp 2.85 ChemAxon pka_strongest_acidic 13.42 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (1S,2S,5R,7R,10R,11S,14R,15S)-14-(1-hydroxyethyl)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-diol ChemAxon average_mass 336.5087 ChemAxon mono_mass 336.266445018 ChemAxon smiles [H][C@@]12CC[C@](O)(C(C)O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C ChemAxon formula C21H36O3 ChemAxon inchi InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13?,14-,15-,16-,17+,18+,19+,20+,21+/m1/s1 ChemAxon inchikey SCPADBBISMMJAW-HWPIAJDMSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 95.23 ChemAxon polarizability 40 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 3 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 11611 Specdb::CMs 38954 Specdb::CMs 163198 Specdb::MsMs 291619 Specdb::MsMs 291620 Specdb::MsMs 291621 Specdb::MsMs 331582 Specdb::MsMs 331583 Specdb::MsMs 331584 Specdb::MsMs 2719875 Specdb::MsMs 2719876 Specdb::MsMs 2719877 Specdb::MsMs 2959068 Specdb::MsMs 2959069 Specdb::MsMs 2959070 FDB023826 2297709 3032833 Pregnanetriol