1.0 2011-09-21 01:54:16 UTC 2015-07-21 06:59:41 UTC FDB029340 beta-Cortolone Beta-Cortolone is a corticosteroid. Corticosteroids are a class of steroid hormones that are produced in the adrenal cortex and are transformed mainly by cytochrome P450 enzymes. Endogenous corticosteroids can be classified as gluco- or mineralo-corticosteroids, many of which are intimately related with biological enzyme activities. (PMID:19100888) [HMDB] b-Cortolon b-Cortolone beta-Cortolon beta-Cortolone C21H34O5 366.4917 366.240624198 (2S,5S,14S,15S)-14-(1,2-dihydroxyethyl)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one (2S,5S,14S,15S)-14-(1,2-dihydroxyethyl)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one C[C@]12CC(=O)C3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@@]2(O)C(O)CO InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12?,13-,14?,15?,17?,18?,19-,20-,21+/m0/s1 JXCOSKURGJMQSG-YDGYSZIMSA-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. 21-hydroxysteroids Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Aliphatic homopolycyclic compounds 11-oxosteroids 17-hydroxysteroids 3-beta-hydroxysteroids Cyclic alcohols and derivatives Gluco/mineralocorticoids, progestogins and derivatives Hydrocarbon derivatives Ketones Organic oxides Primary alcohols Secondary alcohols Tertiary alcohols 11-oxosteroid 17-hydroxysteroid 21-hydroxysteroid 3-beta-hydroxysteroid 3-hydroxysteroid Alcohol Aliphatic homopolycyclic compound 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 Solid logp 1.26 ALOGPS logs -2.71 ALOGPS solubility 7.23e-01 g/l ALOGPS logp 0.88 ChemAxon pka_strongest_acidic 12.99 ChemAxon pka_strongest_basic -1.4 ChemAxon iupac (2S,5S,14S,15S)-14-(1,2-dihydroxyethyl)-5,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-17-one ChemAxon average_mass 366.4917 ChemAxon mono_mass 366.240624198 ChemAxon smiles C[C@]12CC(=O)C3C(CCC4C[C@@H](O)CC[C@]34C)C1CC[C@@]2(O)C(O)CO ChemAxon formula C21H34O5 ChemAxon inchi InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,17-18,22-23,25-26H,3-11H2,1-2H3/t12?,13-,14?,15?,17?,18?,19-,20-,21+/m0/s1 ChemAxon inchikey JXCOSKURGJMQSG-YDGYSZIMSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 97.44 ChemAxon polarizability 41.24 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 315952 Specdb::MsMs 315953 Specdb::MsMs 315954 Specdb::MsMs 362074 Specdb::MsMs 362075 Specdb::MsMs 362076 Specdb::MsMs 2424571 Specdb::MsMs 2424572 Specdb::MsMs 2424573 Specdb::MsMs 2514919 Specdb::MsMs 2514920 Specdb::MsMs 2514921 Specdb::CMs 22479 Specdb::CMs 40088 Specdb::CMs 172597 HMDB13221 #<Reference:0x000055ce326e9140>