1.0 2016-09-30 22:34:27 UTC 2020-04-22 15:04:39 UTC BMDB0000659 BMDB00659 Deoxycholic acid disulfate Deoxycholate disulfate Deoxycholate disulphate Deoxycholic acid disulfuric acid Deoxycholic acid disulphuric acid Deoxycholic acid disulphate C24H40O10S2 552.698 552.20628888 (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-2,15-dimethyl-5,16-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-2,15-dimethyl-5,16-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid 67030-51-7 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@H](C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OS(O)(=O)=O)OS(O)(=O)=O InChI=1S/C24H40O10S2/c1-14(4-9-22(25)26)18-7-8-19-17-6-5-15-12-16(33-35(27,28)29)10-11-23(15,2)20(17)13-21(24(18,19)3)34-36(30,31)32/h14-21H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 BYHNMIVTBIJJFZ-LLQZFEROSA-N belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Bile acids, alcohols and derivatives Alkyl sulfates Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Sulfated steroids Sulfuric acid monoesters Aliphatic homopolycyclic compound Alkyl sulfate Bile acid, alcohol, or derivatives Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organooxygen compound Sulfate-ester Sulfated steroid skeleton Sulfuric acid ester Sulfuric acid monoester Aliphatic homopolycyclic compounds Sulfates Solid logp -0.74 ALOGPS logs -4.66 ALOGPS logp 3.9 ChemAxon pka_strongest_acidic -1.7 ChemAxon iupac (4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-2,15-dimethyl-5,16-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 552.698 ChemAxon mono_mass 552.20628888 ChemAxon smiles [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@H](C[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@@H](CC[C@]12C)OS(O)(=O)=O)OS(O)(=O)=O ChemAxon formula C24H40O10S2 ChemAxon inchi InChI=1S/C24H40O10S2/c1-14(4-9-22(25)26)18-7-8-19-17-6-5-15-12-16(33-35(27,28)29)10-11-23(15,2)20(17)13-21(24(18,19)3)34-36(30,31)32/h14-21H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 ChemAxon inchikey BYHNMIVTBIJJFZ-LLQZFEROSA-N ChemAxon polar_surface_area 164.5 ChemAxon refractivity 129.18 ChemAxon polarizability 57.33 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 8 ChemAxon donor_count 3 ChemAxon physiological_charge -3 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 19526 Specdb::CMs 37677 Specdb::CMs 281791 Specdb::CMs 337417 Specdb::CMs 337418 Specdb::CMs 337419 Specdb::CMs 337420 Specdb::CMs 337421 Specdb::MsMs 309430 Specdb::MsMs 309431 Specdb::MsMs 309432 Specdb::MsMs 353854 Specdb::MsMs 353855 Specdb::MsMs 353856 Specdb::MsMs 2382527 Specdb::MsMs 2382528 Specdb::MsMs 2382529 Specdb::MsMs 2580231 Specdb::MsMs 2580232 Specdb::MsMs 2580233 FDB022168 402421 457190 491276 5630 Bureeva, Svetlana; Andia-Pravdivy, Julian; Symon, Andrey; Bichucher, Anna; Moskaleva, Vera; Popenko, Vladimir; Shpak, Alexey; Shvets, Vitaly; Kozlov, Leonid; Kaplun, Alexander. Selective inhibition of the interaction of C1q with immunoglobulins and the classical pathway of complement activation by steroids and triterpenoids sulfates. Bioorganic & Medicinal Chemistry (2007), 15(10), 3489-3498.