1.0 2016-10-03 18:38:53 UTC 2020-05-21 16:28:47 UTC BMDB0012455 BMDB12455 3 alpha,7 alpha,26-Trihydroxy-5beta-cholestane 3 a,7 a,26-Trihydroxy-5b-cholestane 3 Α,7 α,26-trihydroxy-5β-cholestane 5 beta-Cholestane-3 alpha,7 alpha,26-triol Cholestane-3,7,26-triol (25R)-5beta-Cholestane-3alpha,7alpha,26-triol (3alpha,5beta,7alpha)-Cholestane-3,7,26-triol 3alpha,7alpha,26-Trihydroxy-5beta-cholestane 5beta-Cholestan-3alpha,7alpha,26-triol 5beta-Cholestane-3alpha,7alpha,26-triol C27H48O3 420.6682 420.360345402 (2S,5R,9R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol (2S,5R,9R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol 15313-69-6 CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19?,20-,21?,22?,23?,24-,25?,26+,27-/m1/s1 OQIJRBFRXGIHMI-KZQGXEQDSA-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 3-alpha-hydroxysteroids 7-hydroxysteroids Cyclic alcohols and derivatives Fatty alcohols Hydrocarbon derivatives Primary alcohols Secondary alcohols 26-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Fatty acyl Fatty alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Primary alcohol Secondary alcohol Trihydroxy bile acid, alcohol, or derivatives Aliphatic homopolycyclic compounds Solid logp 4.95 ALOGPS logs -5.33 ALOGPS logp 4.85 ChemAxon pka_strongest_acidic 17.42 ChemAxon pka_strongest_basic -0.51 ChemAxon iupac (2S,5R,9R,15R)-14-[(2R)-7-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol ChemAxon average_mass 420.6682 ChemAxon mono_mass 420.360345402 ChemAxon smiles CC(CO)CCC[C@@H](C)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C ChemAxon formula C27H48O3 ChemAxon inchi InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,18-,19?,20-,21?,22?,23?,24-,25?,26+,27-/m1/s1 ChemAxon inchikey OQIJRBFRXGIHMI-KZQGXEQDSA-N ChemAxon polar_surface_area 60.69 ChemAxon refractivity 123.21 ChemAxon polarizability 52.35 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge 0 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 Bile Acid Biosynthesis SMP0087236 Specdb::CMs 13007 Specdb::CMs 39923 Specdb::CMs 130715 Specdb::CMs 138449 Specdb::MsMs 294565 Specdb::MsMs 294566 Specdb::MsMs 294567 Specdb::MsMs 335326 Specdb::MsMs 335327 Specdb::MsMs 335328 Specdb::MsMs 2711648 Specdb::MsMs 2711649 Specdb::MsMs 2711650 Specdb::MsMs 2997887 Specdb::MsMs 2997888 Specdb::MsMs 2997889 C05444 53481409 FDB029071 28540 BMDBP00053 Cholesterol side-chain cleavage enzyme, mitochondrial P00189 CYP11A1 Enzyme