1.0 2016-09-30 23:06:25 UTC 2020-04-22 15:12:51 UTC BMDB0003873 BMDB03873 3a,7a,12a-Trihydroxy-5b-cholestanoic acid (3alpha,5beta,7alpha,12alpha,25R)-3,7,12-Trihydroxycholestan-26-Oic acid (3a,5b,7a,12a,25R)-3,7,12-Trihydroxycholestan-26-Oate (3a,5b,7a,12a,25R)-3,7,12-Trihydroxycholestan-26-Oic acid (3alpha,5beta,7alpha,12alpha,25R)-3,7,12-Trihydroxycholestan-26-Oate (3Α,5β,7α,12α,25R)-3,7,12-trihydroxycholestan-26-Oate (3Α,5β,7α,12α,25R)-3,7,12-trihydroxycholestan-26-Oic acid 3a,7a,12a-Trihydroxy-5b-cholestanoate (25R)-3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholestan-26-Oate (25R)-3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholestan-26-Oic acid 3-alpha,7-alpha,12-alpha-Trihydroxy-5-beta-cholestanate 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoate 3alpha,7alpha,12alpha-Trihydroxy-5beta-cholestanoic acid C27H46O5 450.6511 450.334524582 (2R,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoic acid (2R,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoic acid [H][C@@]12CC[C@H]([C@H](C)CCC[C@@H](C)C(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 CNWPIIOQKZNXBB-WBYPBBSPSA-N belongs to the class of organic compounds known as trihydroxy bile acids, alcohols and derivatives. These are prenol lipids structurally characterized by a bile acid or alcohol which bears three hydroxyl groups. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Trihydroxy bile acids, alcohols and derivatives 12-hydroxysteroids 3-alpha-hydroxysteroids 7-hydroxysteroids Carbonyl compounds Carboxylic acids Cyclic alcohols and derivatives Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Monocarboxylic acids and derivatives Organic oxides Polyols Secondary alcohols Steroid acids 12-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Cyclic alcohol Fatty acid Fatty acyl Hydrocarbon derivative Hydroxy fatty acid Hydroxysteroid Medium-chain fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Polyol Secondary alcohol Steroid acid Trihydroxy bile acid, alcohol, or derivatives Aliphatic homopolycyclic compounds 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid C27 bile acids, alcohols, and derivatives Solid logp 3.12 ALOGPS logs -4.30 ALOGPS logp 3.91 ChemAxon pka_strongest_acidic 4.62 ChemAxon pka_strongest_basic -0.16 ChemAxon iupac (2R,6R)-2-methyl-6-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]heptanoic acid ChemAxon average_mass 450.6511 ChemAxon mono_mass 450.334524582 ChemAxon smiles [H][C@@]12CC[C@H]([C@H](C)CCC[C@@H](C)C(O)=O)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C ChemAxon formula C27H46O5 ChemAxon inchi InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 ChemAxon inchikey CNWPIIOQKZNXBB-WBYPBBSPSA-N ChemAxon polar_surface_area 97.99 ChemAxon refractivity 124.57 ChemAxon polarizability 53.21 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 4 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 14550 Specdb::CMs 38666 Specdb::MsMs 77148 Specdb::MsMs 77149 Specdb::MsMs 77150 Specdb::MsMs 137202 Specdb::MsMs 137203 Specdb::MsMs 137204 21865494 23657849 FDB023241 48043