1.0 2016-09-30 22:32:08 UTC 2020-04-21 18:15:25 UTC BMDB0000524 BMDB00524 5b-Cholestane-3a,7a,12a,25-tetrol 5b-Cholestane-3a,7a,12a,25-tetrol 5Β-cholestane-3α,7α,12α,25-tetrol 5 beta Cholestane-3 alpha,7 alpha,12 alpha,25-tetrol 5 beta-Cholestane-3 beta,7 alpha,12 alpha,25-tetrol Cholestane-3,7,12,25-tetrol (3Α,5β,7α,12α)-cholestane-3,7,12,25-tetrol 3Α,7α,12α,25-tetrahydroxycoprostane (3alpha,5beta,7alpha,12alpha)-Cholestane-3,7,12,25-tetrol 3alpha,7alpha,12alpha,25-Tetrahydroxycoprostane 5b-Cholestan-3a,7a,12a,25-tetrol 5beta-Cholestane-3alpha,7alpha,12alpha,25-tetrol C27H48O4 436.677 436.355260026 (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol 18866-87-0 [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])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(C)O InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 NTIXPPFPXLYJCT-RNUSRIHUSA-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 12-hydroxysteroids 3-alpha-hydroxysteroids 7-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Polyols Secondary alcohols Tertiary alcohols 12-hydroxysteroid 25-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cholesterol Cholesterol-skeleton Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Polyol Secondary alcohol Tertiary alcohol Aliphatic homopolycyclic compounds C27 bile acids, alcohols, and derivatives Solid logp 3.64 ALOGPS logs -4.33 ALOGPS logp 3.51 ChemAxon pka_strongest_acidic 18.3 ChemAxon pka_strongest_basic -0.13 ChemAxon iupac (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6-hydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,9,16-triol ChemAxon average_mass 436.677 ChemAxon mono_mass 436.355260026 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])C[C@H](O)[C@]12C)[C@H](C)CCCC(C)(C)O ChemAxon formula C27H48O4 ChemAxon inchi InChI=1S/C27H48O4/c1-16(7-6-11-25(2,3)31)19-8-9-20-24-21(15-23(30)27(19,20)5)26(4)12-10-18(28)13-17(26)14-22(24)29/h16-24,28-31H,6-15H2,1-5H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1 ChemAxon inchikey NTIXPPFPXLYJCT-RNUSRIHUSA-N ChemAxon polar_surface_area 80.92 ChemAxon refractivity 124.71 ChemAxon polarizability 53.16 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 4 ChemAxon donor_count 4 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 Specdb::MsMs 1249099 Specdb::MsMs 1249100 Specdb::MsMs 1249101 Specdb::MsMs 1364416 Specdb::MsMs 1364417 Specdb::MsMs 1364418 Specdb::MsMs 2312114 Specdb::MsMs 2312115 Specdb::MsMs 2312116 Specdb::MsMs 2650940 Specdb::MsMs 2650941 Specdb::MsMs 2650942 Specdb::CMs 137439 Specdb::CMs 145173 Specdb::CMs 1064850 Specdb::CMs 1064851 Specdb::CMs 1064854 Specdb::CMs 1064856 Specdb::CMs 1064858 Specdb::CMs 1064860 Specdb::CMs 1064862 Specdb::CMs 1064864 Specdb::CMs 1064866 Specdb::CMs 1064868 Specdb::CMs 1064870 Specdb::CMs 1064872 Specdb::CMs 1064874 Specdb::CMs 1064876 Specdb::CMs 1064878 Specdb::CMs 1064880 Specdb::CMs 1064883 Specdb::CMs 1064885 Specdb::CMs 1064886 Specdb::CMs 1064888 Specdb::CMs 1064891 Specdb::CMs 1064893 Specdb::CMs 1064895 FDB112387 4447299 5284211 5509 Dayal B; Bagan E; Speck J; Salen G A facile synthesis of 5 beta-cholestane-3 alpha,7 alpha,12 alpha,25-tetrol. Steroids (1980), 35(4), 439-44.