1.0 2016-09-30 22:52:12 UTC 2020-04-22 15:10:03 UTC BMDB0002180 BMDB02180 5b-Cholestane-3a,7a,12a,25,26-pentol (1R,3AS,3BR,4R,5as,7R,9as,9BS,11S,11ar)-1-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-4,7,11-triol 5 beta-Bufol Cholestane-3,7,12,25,26-pentol 3alpha,7alpha,12alpha,25,27-Pentahydroxy-5beta-cholestane 5beta-Cholestane-3alpha,7alpha,12alpha,25,26-pentol 5β-cholestane-3α,7α,12α,25,26-pentol C27H48O5 452.667 452.350174646 (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol 6127-75-9 [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)(O)CO InChI=1S/C27H48O5/c1-16(6-5-10-25(2,32)15-28)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)11-9-18(29)12-17(26)13-22(24)30/h16-24,28-32H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1 XZDHXPDYLPEFQI-FIMPYCPFSA-N belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Pentahydroxy bile acids, alcohols and derivatives 12-hydroxysteroids 3-alpha-hydroxysteroids 7-hydroxysteroids Cyclic alcohols and derivatives Fatty alcohols Hydrocarbon derivatives Polyols Primary alcohols Secondary alcohols Tertiary alcohols 12-hydroxysteroid 25-hydroxysteroid 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 Pentahydroxy bile acid, alcohol, or derivatives Polyol Primary alcohol Secondary alcohol Tertiary alcohol Aliphatic homopolycyclic compounds C27 bile acids, alcohols, and derivatives Solid logp 2.57 ALOGPS logs -4.09 ALOGPS logp 2.46 ChemAxon pka_strongest_acidic 14.04 ChemAxon pka_strongest_basic -0.16 ChemAxon iupac (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol ChemAxon average_mass 452.667 ChemAxon mono_mass 452.350174646 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)(O)CO ChemAxon formula C27H48O5 ChemAxon inchi InChI=1S/C27H48O5/c1-16(6-5-10-25(2,32)15-28)19-7-8-20-24-21(14-23(31)27(19,20)4)26(3)11-9-18(29)12-17(26)13-22(24)30/h16-24,28-32H,5-15H2,1-4H3/t16-,17+,18-,19-,20+,21+,22-,23+,24+,25?,26+,27-/m1/s1 ChemAxon inchikey XZDHXPDYLPEFQI-FIMPYCPFSA-N ChemAxon polar_surface_area 101.15 ChemAxon refractivity 126.25 ChemAxon polarizability 54.12 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 5 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 324706 Specdb::MsMs 324707 Specdb::MsMs 324708 Specdb::MsMs 373180 Specdb::MsMs 373181 Specdb::MsMs 373182 Specdb::MsMs 2715943 Specdb::MsMs 2715944 Specdb::MsMs 2715945 Specdb::MsMs 2966850 Specdb::MsMs 2966851 Specdb::MsMs 2966852 Specdb::CMs 26476 Specdb::CMs 38300 Specdb::CMs 148641 5284194 FDB022890 194331