1.0 2016-09-30 23:00:46 UTC 2020-04-22 15:11:08 UTC BMDB0002536 BMDB02536 Isodeoxycholic acid 7alpha,12alpha-Dihydroxy-5beta-cholanic acid 7alpha,12alpha-Dihydroxycholanoic acid 7a,12a-Dihydroxy-5b-cholanate 7a,12a-Dihydroxy-5b-cholanic acid 7alpha,12alpha-Dihydroxy-5beta-cholanate 7Α,12α-dihydroxy-5β-cholanate 7Α,12α-dihydroxy-5β-cholanic acid 7a,12a-Dihydroxycholanoate 7a,12a-Dihydroxycholanoic acid 7alpha,12alpha-Dihydroxycholanoate 7Α,12α-dihydroxycholanoate 7Α,12α-dihydroxycholanoic acid Isodeoxycholate 3-Deoxycholic acid 7a,12a-Dihydroxy-5b-cholan-24-Oate 7a,12a-Dihydroxy-5b-cholan-24-Oic acid 7a,12a-Dihydroxy-5b-cholanoate 7a,12a-Dihydroxy-5b-cholanoic acid 7alpha,12alpha-Dihydroxy-5beta-cholan-24-Oate 7alpha,12alpha-Dihydroxy-5beta-cholan-24-Oic acid Isodeoxycholic acid (4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-9,16-Dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate C24H40O4 392.572 392.292659768 (4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid (4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 566-17-6 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CCCC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 ZHCAAZIHTDCFJX-QLEQUTGBSA-N belongs to the class of organic compounds known as dihydroxy bile acids, alcohols and derivatives. Dihydroxy bile acids, alcohols and derivatives are compounds containing or derived from a bile acid or alcohol, and which bears exactly two carboxylic acid groups. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Dihydroxy bile acids, alcohols and derivatives 12-hydroxysteroids 7-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 12-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Dihydroxy bile acid, alcohol, or derivatives Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Aliphatic homopolycyclic compounds C24 bile acids, alcohols, and derivatives C24 bile acids, alcohols, and derivatives cholanoid Solid logp 3.16 ALOGPS logs -4.20 ALOGPS logp 3.87 ChemAxon pka_strongest_acidic 4.48 ChemAxon pka_strongest_basic -0.19 ChemAxon iupac (4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 392.572 ChemAxon mono_mass 392.292659768 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CCCC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)=O ChemAxon formula C24H40O4 ChemAxon inchi InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 ChemAxon inchikey ZHCAAZIHTDCFJX-QLEQUTGBSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 109.12 ChemAxon polarizability 46.11 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 3 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 21941 Specdb::CMs 38438 Specdb::CMs 160404 Specdb::MsMs 103227 Specdb::MsMs 103228 Specdb::MsMs 103229 Specdb::MsMs 169209 Specdb::MsMs 169210 Specdb::MsMs 169211 Specdb::MsMs 2372394 Specdb::MsMs 2372395 Specdb::MsMs 2372396 Specdb::MsMs 2563266 Specdb::MsMs 2563267 Specdb::MsMs 2563268 C17661 144358 164672 FDB023024 81256 Grand, R.; Reichstein, T. Bile acids and related compounds. XXXIII. Derivatives of cholic acid. Helvetica Chimica Acta (1945), 28 344-9.