1.0 2019-08-07 19:55:52 UTC 2020-04-06 23:39:26 UTC FDB034853 Cortisol 21-sulfate C21H30O8S 442.52 442.1661391 {2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethoxy}sulfonic acid 2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethoxysulfonic acid [H][C@@]12CC[C@](O)(C(=O)COS(O)(=O)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1 JOVLCJDINAUYJW-VWUMJDOOSA-N belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Sulfated steroids Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Sulfated steroids Aliphatic homopolycyclic compounds 11-beta-hydroxysteroids 17-hydroxysteroids 20-oxosteroids 3-oxo delta-4-steroids Alkyl sulfates Alpha-hydroxy ketones Cyclic alcohols and derivatives Cyclohexenones Delta-4-steroids Gluco/mineralocorticoids, progestogins and derivatives Hydrocarbon derivatives Organic oxides Secondary alcohols Sulfuric acid monoesters Tertiary alcohols 11-beta-hydroxysteroid 11-hydroxysteroid 17-hydroxysteroid 20-oxosteroid 3-oxo-delta-4-steroid 3-oxosteroid Alcohol Aliphatic homopolycyclic compound Alkyl sulfate Alpha-hydroxy ketone Carbonyl group Cyclic alcohol Cyclic ketone Cyclohexenone Delta-4-steroid Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Oxosteroid Pregnane-skeleton Progestogin-skeleton Secondary alcohol Sulfate-ester Sulfated steroid skeleton Sulfuric acid ester Sulfuric acid monoester Tertiary alcohol 11beta-hydroxy steroid 17alpha-hydroxy steroid 20-oxo steroid 3-oxo steroid Sulfates cortisol ester steroid sulfate logp -0.18 ALOGPS logs -3.12 ALOGPS solubility 3.37e-01 g/l ALOGPS logp -0.24 ChemAxon pka_strongest_acidic -1.6 ChemAxon pka_strongest_basic -2.8 ChemAxon iupac {2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethoxy}sulfonic acid ChemAxon average_mass 442.52 ChemAxon mono_mass 442.1661391 ChemAxon smiles [H][C@@]12CC[C@](O)(C(=O)COS(O)(=O)=O)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C ChemAxon formula C21H30O8S ChemAxon inchi InChI=1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1 ChemAxon inchikey JOVLCJDINAUYJW-VWUMJDOOSA-N ChemAxon polar_surface_area 138.2 ChemAxon refractivity 107.39 ChemAxon polarizability 45.17 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 36616 Specdb::CMs 49051 Specdb::CMs 163787 Specdb::MsMs 914932 Specdb::MsMs 914933 Specdb::MsMs 914934 Specdb::MsMs 963229 Specdb::MsMs 963230 Specdb::MsMs 963231 Specdb::MsMs 2462053 Specdb::MsMs 2462054 Specdb::MsMs 2462055 Specdb::MsMs 2499989 Specdb::MsMs 2499990 Specdb::MsMs 2499991 Specdb::NmrOneD 69592 Specdb::NmrOneD 69593 Specdb::NmrOneD 69594 Specdb::NmrOneD 69595 Specdb::NmrOneD 69596 Specdb::NmrOneD 69597 Specdb::NmrOneD 69598 Specdb::NmrOneD 69599 Specdb::NmrOneD 69600 Specdb::NmrOneD 69601 Specdb::NmrOneD 69602 Specdb::NmrOneD 69603 Specdb::NmrOneD 69604 Specdb::NmrOneD 69605 Specdb::NmrOneD 69606 Specdb::NmrOneD 69607 Specdb::NmrOneD 69608 Specdb::NmrOneD 69609 Specdb::NmrOneD 69610 Specdb::NmrOneD 69611 Anatidae Type 1 specific Anatidae 8830 Beefalo Type 1 specific Bos taurus X Bison bison 297284 Bison Type 1 specific Bison bison 9901 Buffalo Type 1 specific Bubalus bubalis 89462 Cattle (Beef, Veal) Type 1 specific Bos taurus 9913 Chicken Type 1 specific Gallus gallus 9031 Columbidae (Dove, Pigeon) Type 1 specific Columbidae 8930 Deer Type 1 specific Cervidae 9850 Domestic goat Type 1 specific Capra aegagrus hircus 9925 Domestic pig Type 1 specific Sus scrofa domestica 9825 Elk Type 1 specific Cervus canadensis 1574408 Emu Type 1 specific Dromaius novaehollandiae 8790 European rabbit Type 1 specific Oryctolagus 9984 Greylag goose Type 1 specific Anser anser 8843 Guinea hen Type 1 specific Numida meleagris 8996 Horse Type 1 specific Equus caballus 9796 Mallard duck Type 1 specific Anas platyrhynchos 8839 Mountain hare Type 1 specific Lepus timidus 62621 Mule deer Type 1 specific Odocoileus 9871 Ostrich Type 1 specific Struthio camelus 8801 Pheasant Type 1 specific Phasianus colchicus 9054 Quail Type 1 specific Phasianidae 9005 Rabbit Type 1 specific Leporidae 9979 Rock ptarmigan Type 1 specific Lagopus muta 64668 Sheep (Mutton, Lamb) Type 1 specific Ovis aries 9940 Squab Type 1 specific Columba 8931 Turkey Type 1 specific Meleagris gallopavo 9103 Velvet duck Type 1 specific Melanitta fusca 371864 Wild boar Type 1 specific Sus scrofa 9823