1.0 2016-09-30 22:30:53 UTC 2020-04-22 15:03:38 UTC BMDB0000447 BMDB00447 7a,12a-Dihydroxy-3-oxo-4-cholenoic acid 7alpha,12alpha-Dihydroxy-3-oxochol-4-enoate 7alpha,12alpha-Dihydroxy-3-oxochol-4-enoic acid 7a,12a-Dihydroxy-3-oxochol-4-enoate 7a,12a-Dihydroxy-3-oxochol-4-enoic acid 7Α,12α-dihydroxy-3-oxochol-4-enoate 7Α,12α-dihydroxy-3-oxochol-4-enoic acid 7a,12a-Dihydroxy-3-oxo-4-cholenoate 7a,12a-Dihydroxy-3-oxo-chol-4-en-24-Oate 7a,12a-Dihydroxy-3-oxo-chol-4-en-24-Oic acid (4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-Dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]pentanoate C24H36O5 404.5396 404.256274262 (4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]pentanoic acid (4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]pentanoic acid 13587-11-6 [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 ZZUMXQCSMJCDDC-DFQOQHGMSA-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 3-oxo delta-4-steroids 7-hydroxysteroids Carboxylic acids Cyclic alcohols and derivatives Cyclohexenones Delta-4-steroids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 12-hydroxysteroid 3-oxo-delta-4-steroid 3-oxosteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Cyclic ketone Cyclohexenone Delta-4-steroid Dihydroxy bile acid, alcohol, or derivatives Hydrocarbon derivative Hydroxysteroid Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Aliphatic homopolycyclic compounds 12alpha-hydroxy steroid 3-oxo Delta(4)-steroid 7alpha-hydroxy steroid C24 bile acids, alcohols, and derivatives Solid logp 2.17 ALOGPS logs -4.14 ALOGPS logp 2.64 ChemAxon pka_strongest_acidic 4.48 ChemAxon pka_strongest_basic -0.18 ChemAxon iupac (4R)-4-[(1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-14-yl]pentanoic acid ChemAxon average_mass 404.5396 ChemAxon mono_mass 404.256274262 ChemAxon smiles [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2=CC(=O)CC[C@]12C ChemAxon formula C24H36O5 ChemAxon inchi InChI=1S/C24H36O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h10,13,16-20,22,26-27H,4-9,11-12H2,1-3H3,(H,28,29)/t13-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 ChemAxon inchikey ZZUMXQCSMJCDDC-DFQOQHGMSA-N ChemAxon polar_surface_area 94.83 ChemAxon refractivity 110.59 ChemAxon polarizability 45.67 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 5 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 11873 Specdb::CMs 37541 Specdb::CMs 164883 Specdb::CMs 1062767 Specdb::CMs 1062769 Specdb::CMs 1062771 Specdb::CMs 1062773 Specdb::CMs 1062775 Specdb::CMs 1062777 Specdb::CMs 1062779 Specdb::CMs 1062781 Specdb::CMs 1062783 Specdb::CMs 1062785 Specdb::CMs 1062787 Specdb::CMs 1062789 Specdb::CMs 1062791 Specdb::CMs 1062793 Specdb::CMs 1062795 Specdb::CMs 1062797 Specdb::CMs 1062799 Specdb::CMs 1062801 Specdb::CMs 1062803 Specdb::CMs 1062805 Specdb::CMs 1062807 Specdb::CMs 1062809 Specdb::MsMs 292186 Specdb::MsMs 292187 Specdb::MsMs 292188 Specdb::MsMs 332311 Specdb::MsMs 332312 Specdb::MsMs 332313 Specdb::MsMs 3039391 Specdb::MsMs 3039392 Specdb::MsMs 3039393 Specdb::MsMs 3100692 Specdb::MsMs 3100693 Specdb::MsMs 3100694 C15568 4447084 5283996 FDB022052 5436 49269 Kallner, Anders. Bile acids and steroids. 182. A method of synthesis of allochlanoic acids. Acta Chemica Scandinavica (1947-1973) (1967), 21(2), 322-8.