1.0 2019-08-07 19:55:27 UTC 2020-04-06 23:39:26 UTC FDB034847 16alpha-hydroxydehydroepiandrosterone 3-sulfate C19H28O6S 384.49 384.160659796 [(1S,2R,5S,10R,11S,13R,15S)-13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid [(1S,2R,5S,10R,11S,13R,15S)-13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid [H][C@@]1(O)C[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]2(C)C1=O)OS(O)(=O)=O InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+,18-,19-/m0/s1 ALBNSVAJDFJRKQ-DNKQKWOHSA-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 16-alpha-hydroxysteroids 17-oxosteroids Alkyl sulfates Androstane steroids Cyclic alcohols and derivatives Delta-5-steroids Hydrocarbon derivatives Ketones Organic oxides Secondary alcohols Sulfuric acid monoesters 16-alpha-hydroxysteroid 16-hydroxysteroid 17-oxosteroid Alcohol Aliphatic homopolycyclic compound Alkyl sulfate Androstane-skeleton Carbonyl group Cyclic alcohol Delta-5-steroid Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Oxosteroid Secondary alcohol Sulfate-ester Sulfated steroid skeleton Sulfuric acid ester Sulfuric acid monoester Sulfates logp 0.12 ALOGPS logs -3.64 ALOGPS solubility 8.76e-02 g/l ALOGPS logp 2.55 ChemAxon pka_strongest_acidic -1.4 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac [(1S,2R,5S,10R,11S,13R,15S)-13-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxidanesulfonic acid ChemAxon average_mass 384.49 ChemAxon mono_mass 384.160659796 ChemAxon smiles [H][C@@]1(O)C[C@@]2([H])[C@]3([H])CC=C4C[C@]([H])(CC[C@]4(C)[C@@]3([H])CC[C@]2(C)C1=O)OS(O)(=O)=O ChemAxon formula C19H28O6S ChemAxon inchi InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/t12-,13+,14-,15-,16+,18-,19-/m0/s1 ChemAxon inchikey ALBNSVAJDFJRKQ-DNKQKWOHSA-N ChemAxon polar_surface_area 100.9 ChemAxon refractivity 96.14 ChemAxon polarizability 40.69 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 36664 Specdb::CMs 48985 Specdb::CMs 133839 Specdb::CMs 141573 Specdb::MsMs 915388 Specdb::MsMs 915389 Specdb::MsMs 915390 Specdb::MsMs 963826 Specdb::MsMs 963827 Specdb::MsMs 963828 Specdb::MsMs 2795162 Specdb::MsMs 2795163 Specdb::MsMs 2795164 Specdb::MsMs 2886509 Specdb::MsMs 2886510 Specdb::MsMs 2886511 Specdb::NmrOneD 253488 Specdb::NmrOneD 253489 Specdb::NmrOneD 253490 Specdb::NmrOneD 253491 Specdb::NmrOneD 253492 Specdb::NmrOneD 253493 Specdb::NmrOneD 253494 Specdb::NmrOneD 253495 Specdb::NmrOneD 253496 Specdb::NmrOneD 253497 Specdb::NmrOneD 253498 Specdb::NmrOneD 253499 Specdb::NmrOneD 253500 Specdb::NmrOneD 253501 Specdb::NmrOneD 253502 Specdb::NmrOneD 253503 Specdb::NmrOneD 253504 Specdb::NmrOneD 253505 Specdb::NmrOneD 253506 Specdb::NmrOneD 253507 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