1.0 2016-09-30 22:59:34 UTC 2020-04-22 15:11:03 UTC BMDB0002488 BMDB02488 7a,12b-dihydroxy-5b-Cholan-24-oic acid 7a,12b-Dihydroxy-5b-cholan-24-Oate (5b,7a,12b)-7,12-Dihydroxy- cholan-24-Oate (5b,7a,12b)-7,12-Dihydroxy- cholan-24-Oic acid 7a,12b-Dihydroxy-5b-cholanate 7a,12b-Dihydroxy-5b-cholanic acid 7a,12b-Dihydroxy-5b-cholanoate 7a,12b-Dihydroxy-5b-cholanoic acid (4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R,16R)-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,16R)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 7a,12b-dihydroxy-5b-cholanate 84413-82-1 [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-CIKBIKKZSA-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 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,16R)-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-CIKBIKKZSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 109.12 ChemAxon polarizability 46.29 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 15050 Specdb::CMs 38428 Specdb::CMs 148315 Specdb::MsMs 299353 Specdb::MsMs 299354 Specdb::MsMs 299355 Specdb::MsMs 341332 Specdb::MsMs 341333 Specdb::MsMs 341334 Specdb::MsMs 2384729 Specdb::MsMs 2384730 Specdb::MsMs 2384731 Specdb::MsMs 2577051 Specdb::MsMs 2577052 Specdb::MsMs 2577053 FDB023012 4446926 5283838 6698