1.0 2016-10-03 18:22:17 UTC 2020-04-22 15:45:46 UTC BMDB0011651 BMDB11651 11beta,20-Dihydroxy-3-oxopregn-4-en-21-oic acid 11b,20-Dihydroxy-3-oxopregn-4-en-21-Oate 11b,20-Dihydroxy-3-oxopregn-4-en-21-Oic acid 11beta,20-Dihydroxy-3-oxopregn-4-en-21-Oate 11Β,20-dihydroxy-3-oxopregn-4-en-21-Oate 11Β,20-dihydroxy-3-oxopregn-4-en-21-Oic acid DHOPA 3-[(2R,15S,17S)-17-Hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-3-oxopropanoate C22H30O5 374.4706 374.20932407 3-[(2R,15S,17S)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-3-oxopropanoic acid 3-[(2R,15S,17S)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-3-oxopropanoic acid C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C1CCC2C(=O)CC(O)=O InChI=1S/C22H30O5/c1-21-8-7-13(23)9-12(21)3-4-14-15-5-6-16(17(24)10-19(26)27)22(15,2)11-18(25)20(14)21/h9,14-16,18,20,25H,3-8,10-11H2,1-2H3,(H,26,27)/t14?,15?,16?,18-,20?,21-,22-/m0/s1 VUDYWBBYQWVFAG-GKLBWGGBSA-N belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Oxosteroids 20-oxosteroids 1,3-dicarbonyl compounds 11-beta-hydroxysteroids 3-oxo delta-4-steroids Androgens and derivatives Beta-hydroxy ketones Beta-keto acids and derivatives Carboxylic acids Cyclic alcohols and derivatives Cyclohexenones Delta-4-steroids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Steroid acids 1,3-dicarbonyl compound 11-beta-hydroxysteroid 11-hydroxysteroid 20-oxosteroid 3-oxo-delta-4-steroid 3-oxosteroid Alcohol Aliphatic homopolycyclic compound Androgen-skeleton Androstane-skeleton Beta-hydroxy ketone Beta-keto acid Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cyclic ketone Cyclohexenone Delta-4-steroid Hydrocarbon derivative Hydroxysteroid Keto acid Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Steroid acid Aliphatic homopolycyclic compounds Solid logp 2.28 ALOGPS logs -4.07 ALOGPS logp 2.73 ChemAxon pka_strongest_acidic 4.21 ChemAxon pka_strongest_basic -0.26 ChemAxon iupac 3-[(2R,15S,17S)-17-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]-3-oxopropanoic acid ChemAxon average_mass 374.4706 ChemAxon mono_mass 374.20932407 ChemAxon smiles C[C@]12C[C@H](O)C3C(CCC4=CC(=O)CC[C@]34C)C1CCC2C(=O)CC(O)=O ChemAxon formula C22H30O5 ChemAxon inchi InChI=1S/C22H30O5/c1-21-8-7-13(23)9-12(21)3-4-14-15-5-6-16(17(24)10-19(26)27)22(15,2)11-18(25)20(14)21/h9,14-16,18,20,25H,3-8,10-11H2,1-2H3,(H,26,27)/t14?,15?,16?,18-,20?,21-,22-/m0/s1 ChemAxon inchikey VUDYWBBYQWVFAG-GKLBWGGBSA-N ChemAxon polar_surface_area 91.67 ChemAxon refractivity 100.64 ChemAxon polarizability 41.03 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 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 15561 Specdb::CMs 39742 Specdb::CMs 153978 Specdb::MsMs 300463 Specdb::MsMs 300464 Specdb::MsMs 300465 Specdb::MsMs 342736 Specdb::MsMs 342737 Specdb::MsMs 342738 Specdb::MsMs 2771840 Specdb::MsMs 2771841 Specdb::MsMs 2771842 Specdb::MsMs 2910437 Specdb::MsMs 2910438 Specdb::MsMs 2910439 53481011 FDB028342