1.0 2016-09-30 23:27:19 UTC 2020-05-21 16:28:47 UTC BMDB0006893 BMDB06893 3a,7a-Dihydroxy-5b-cholestane 3alpha,7alpha-Dihydroxy-5beta-cholestane Dihydroxycoprostane 5beta-Cholestane-3alpha,7alpha-diol 3Α,7α-dihydroxy-5β-cholestane 5b-Cholestane-3a,7a-diol 5Β-cholestane-3α,7α-diol 5alpha-Cholestane-3beta,7beta-diol Dihydroxycoprostane, (3alpha,5alpha,7alpha)-isomer 3,7-Dihydroxy-5-cholestane Dihydroxycoprostane, (3beta,5alpha,7alpha)-isomer 3,7-Dihydroxycholestane C27H48O2 404.6688 404.36543078 (1S,2S,5R,7S,9R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol 5β-cholestane-3α,7α-diol 3862-26-8 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 APYVEUGLZHAHDJ-TVRYRFOISA-N belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Cholesterols and derivatives 3-alpha-hydroxysteroids 7-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Secondary alcohols 3-alpha-hydroxysteroid 3-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cholesterol Cholesterol-skeleton Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Secondary alcohol Aliphatic homopolycyclic compounds 3alpha-hydroxy steroid 7alpha-hydroxy steroid C27 bile acids, alcohols, and derivatives C27 bile acids, alcohols, and derivatives Solid logp 5.88 ALOGPS logs -6.55 ALOGPS logp 6.21 ChemAxon pka_strongest_acidic 18.3 ChemAxon pka_strongest_basic -0.54 ChemAxon iupac (1S,2S,5R,7S,9R,10R,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9-diol ChemAxon average_mass 404.6688 ChemAxon mono_mass 404.36543078 ChemAxon smiles [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C ChemAxon formula C27H48O2 ChemAxon inchi InChI=1S/C27H48O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h17-25,28-29H,6-16H2,1-5H3/t18-,19+,20-,21-,22+,23+,24-,25+,26+,27-/m1/s1 ChemAxon inchikey APYVEUGLZHAHDJ-TVRYRFOISA-N ChemAxon polar_surface_area 40.46 ChemAxon refractivity 121.36 ChemAxon polarizability 51.59 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 2 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 17536 Specdb::CMs 39134 Specdb::CMs 148126 Specdb::MsMs 87477 Specdb::MsMs 87478 Specdb::MsMs 87479 Specdb::MsMs 149988 Specdb::MsMs 149989 Specdb::MsMs 149990 Specdb::MsMs 2289567 Specdb::MsMs 2289568 Specdb::MsMs 2289569 Specdb::MsMs 2648760 Specdb::MsMs 2648761 Specdb::MsMs 2648762 C05452 2338356 3080603 FDB024140 45841 28047 BMDBP00053 Cholesterol side-chain cleavage enzyme, mitochondrial P00189 CYP11A1 Enzyme BMDBP01290 Dihydrodiol dehydrogenase 3 P52898 Enzyme