1.0 2016-09-30 22:55:24 UTC 2020-04-22 15:11:01 UTC BMDB0002451 BMDB02451 7b,12a-Dihydroxycholanoic acid 7b,12a-Dihydroxycholanoate (5b,7b,12a)-7,12-Dihydroxy-cholan-24-Oate (5b,7b,12a)-7,12-Dihydroxy-cholan-24-Oic acid 7b,12a-Dihydroxy-5b-cholan-24-Oate 7b,12a-Dihydroxy-5b-cholan-24-Oic acid 7b,12a-Dihydroxy-5b-cholanoate 7b,12a-Dihydroxy-5b-cholanoic acid 7beta,12alpha-Dihydroxycholanoate 7beta,12alpha-Dihydroxycholanoic acid (4R)-4-[(1S,2S,7S,9S,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,9S,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 7β,12α-dihydroxycholanoic acid 84413-81-0 [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-BJMHMCHXSA-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-alpha-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 12-hydroxysteroid 7-alpha-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,9S,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-BJMHMCHXSA-N ChemAxon polar_surface_area 77.76 ChemAxon refractivity 109.12 ChemAxon polarizability 46.32 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 20383 Specdb::CMs 38422 Specdb::CMs 153253 Specdb::MsMs 311401 Specdb::MsMs 311402 Specdb::MsMs 311403 Specdb::MsMs 356395 Specdb::MsMs 356396 Specdb::MsMs 356397 Specdb::MsMs 2468041 Specdb::MsMs 2468042 Specdb::MsMs 2468043 Specdb::MsMs 2497592 Specdb::MsMs 2497593 Specdb::MsMs 2497594 4446927 53480011 FDB023006