1.0 2016-09-30 22:59:35 UTC 2020-04-22 15:11:03 UTC BMDB0002492 BMDB02492 7a-Hydroxy-5b-cholanic acid 3-Deoxy-cdca 3-DeoxyCDCA 7alpha-Hydroxy-5beta-cholan-24-Oic acid 7alpha-Hydroxy-5beta-cholanic acid 7a-Hydroxy-5b-cholan-24-Oate 7a-Hydroxy-5b-cholan-24-Oic acid 7alpha-Hydroxy-5beta-cholan-24-Oate 7Α-hydroxy-5β-cholan-24-Oate 7Α-hydroxy-5β-cholan-24-Oic acid 7a-Hydroxy-5b-cholanate 7alpha-Hydroxy-5beta-cholanate 7Α-hydroxy-5β-cholanate 7Α-hydroxy-5β-cholanic acid 7a-Hydroxy-5b-cholanoate 7a-Hydroxy-5b-cholanoic acid 3-Deoxychenodeoxycholate (4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R)-9-Hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoate 7a-Hydroxy-5b-cholanic acid C24H40O3 376.5726 376.297745146 (4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid 7a-hydroxy-5b-cholanate 28083-34-3 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])CCCC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O InChI=1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1 JVMCMMXFADJQKU-MMSVWBHPSA-N belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Monohydroxy bile acids, alcohols and derivatives 7-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Monocarboxylic acid or derivatives Monohydroxy bile acid, alcohol, or derivatives Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Aliphatic homopolycyclic compounds 7alpha-hydroxy steroid C24 bile acids, alcohols, and derivatives bile acid monohydroxy-5beta-cholanic acid Solid logp 4.15 ALOGPS logs -5.52 ALOGPS logp 5.1 ChemAxon pka_strongest_acidic 4.6 ChemAxon pka_strongest_basic -0.61 ChemAxon iupac (4R)-4-[(1S,2S,7S,9R,10R,11S,14R,15R)-9-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid ChemAxon average_mass 376.5726 ChemAxon mono_mass 376.297745146 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])CC[C@]12C)[C@H](C)CCC(O)=O ChemAxon formula C24H40O3 ChemAxon inchi InChI=1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1 ChemAxon inchikey JVMCMMXFADJQKU-MMSVWBHPSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 107.6 ChemAxon polarizability 45.32 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 2 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 15679 Specdb::CMs 38429 Specdb::CMs 166215 Specdb::MsMs 300739 Specdb::MsMs 300740 Specdb::MsMs 300741 Specdb::MsMs 343078 Specdb::MsMs 343079 Specdb::MsMs 343080 Specdb::MsMs 2681835 Specdb::MsMs 2681836 Specdb::MsMs 2681837 Specdb::MsMs 3026742 Specdb::MsMs 3026743 Specdb::MsMs 3026744 FDB023013 394733 447718 73676 6700 Hara, Shoji. Aza steroids. IV. Synthesis of B-azacholane derivative. Yakugaku Zasshi (1958), 78 1030-3.