1.0 2016-09-30 22:34:22 UTC 2020-04-22 15:04:37 UTC BMDB0000655 BMDB00655 Cholestane-3,7,12,25-tetrol C27H48O4 436.677 436.355260026 (1S,2S,9S,10R,11S,14R,15R)-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,9S,10R,11S,14R,15R)-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 [H][C@@](C)(CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@]([H])(O)CC4([H])CC([H])(O)CC[C@]4(C)[C@@]3([H])CC([H])(O)[C@]12C 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-SFWYEZDTSA-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-hydroxysteroids 7-alpha-hydroxysteroids Cyclic alcohols and derivatives Hydrocarbon derivatives Polyols Secondary alcohols Tertiary alcohols 12-hydroxysteroid 25-hydroxysteroid 3-hydroxysteroid 7-alpha-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 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,9S,10R,11S,14R,15R)-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@@](C)(CCCC(C)(C)O)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@]([H])(O)CC4([H])CC([H])(O)CC[C@]4(C)[C@@]3([H])CC([H])(O)[C@]12C 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-SFWYEZDTSA-N ChemAxon polar_surface_area 80.92 ChemAxon refractivity 124.71 ChemAxon polarizability 53.8 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 1304503 Specdb::MsMs 1304504 Specdb::MsMs 1304505 Specdb::MsMs 1419052 Specdb::MsMs 1419053 Specdb::MsMs 1419054