1.0 2016-09-30 23:02:30 UTC 2020-04-22 15:11:38 UTC BMDB0003033 BMDB03033 Canrenone Aldadiene Phanurane R.P., 11614 SC-9376Canrenone 17-Hydroxy-3-oxo-17a-pregna-4,6-diene-21-carboxylic acid g-lactone 17-Hydroxy-3-oxo-17a-pregna-4,6-diene-21-carboxylic acid lactone 17a-(2-Carboxyethyl)-17b-hydroxyandrosta-4,6-dien-3-one lactone 17b-Hydroxy-3-oxopregna-4,6-diene-21-carboxylic acid 20-Spiroxa-4,6-diene-3,21-dione 3'-(3-oxo-17b-Hydroxyandrosta-4,6-dien-17a-yl)-propionic acid lactone 3-(17b-Hydroxy-3-oxoandrosta-4,6-dien-17a-yl)propionic acid g-lactone 3-(17b-Hydroxy-3-oxoandrosta-4,6-dien-17a-yl)propionic acid lactone 3-(3-oxo-17b-Hydroxy-4,6-androstadien-17a-yl)propionic acid g-lactone C22H28O3 340.4559 340.203844762 (1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-6',8'-diene-5,5'-dione (1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-6',8'-diene-5,5'-dione 976-71-6 [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 UJVLDDZCTMKXJK-WNHSNXHDSA-N belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Steroid lactones 3-oxosteroids Carboxylic acid esters Cyclohexenones Gamma butyrolactones Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Tetrahydrofurans 3-oxosteroid Aliphatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cyclic ketone Cyclohexenone Gamma butyrolactone Hydrocarbon derivative Ketone Lactone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxosteroid Steroid lactone Tetrahydrofuran Aliphatic heteropolycyclic compounds Solid melting_point 150 °C logp 2.68 HANSCH,C ET AL. (1995) logp 2.79 ALOGPS logs -4.91 ALOGPS logp 3.6 ChemAxon pka_strongest_acidic 19.94 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac (1'S,2R,2'R,10'R,11'S,15'S)-2',15'-dimethylspiro[oxolane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-6',8'-diene-5,5'-dione ChemAxon average_mass 340.4559 ChemAxon mono_mass 340.203844762 ChemAxon smiles [H][C@@]12CC[C@@]3(CCC(=O)O3)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@]12C ChemAxon formula C22H28O3 ChemAxon inchi InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 ChemAxon inchikey UJVLDDZCTMKXJK-WNHSNXHDSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 97.48 ChemAxon polarizability 38.67 ChemAxon rotatable_bond_count 0 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrOneD 1922 Specdb::NmrTwoD 1857 Specdb::CMs 25797 Specdb::CMs 148108 Specdb::MsMs 79212 Specdb::MsMs 79213 Specdb::MsMs 79214 Specdb::MsMs 139761 Specdb::MsMs 139762 Specdb::MsMs 139763 Specdb::MsMs 449111 Specdb::MsMs 449112 Specdb::MsMs 449113 Specdb::MsMs 449114 Specdb::MsMs 2226602 Specdb::MsMs 2228142 Specdb::MsMs 2228919 Specdb::MsMs 2238784 Specdb::MsMs 2238819 Specdb::MsMs 2240760 Specdb::MsMs 2240917 Specdb::MsMs 2242821 Specdb::MsMs 2243038 Specdb::MsMs 2257937 Specdb::MsMs 2365312 Specdb::MsMs 2365313 Specdb::MsMs 2365314 Specdb::MsMs 2596528 Specdb::MsMs 2596529 FDB023096 DB12221 13192 13789 987229 Canrenone Skibinska, Maria; Smolinska, Jadwiga; Stochlak, Edward. Method of manufacturing canrenone. Pol. (1994), 4 pp.