1.0 2016-09-30 22:52:40 UTC 2020-04-22 15:10:12 UTC BMDB0002208 BMDB02208 Cholestane-3,7,12,24,25-pentol 5-beta-Cholestane-3 alpha,7 alpha,12 alpha,24 beta,25-pentol 3alpha,7alpha,12alpha,24S,25-Pentahydroxy-5beta-cholestane 5-beta-Cholestane-3alpha,7alpha,12alpha,24beta,25-pentol 5beta-Cholestane-3alpha,7alpha,12alpha,24S,25-pentol Cholestane-3,7,12,24,25-pentol C27H48O5 452.667 452.350174646 (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R,5S)-5,6-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,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-5,9,16-triol 58580-61-3 [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)CC[C@H](O)C(C)(C)O InChI=1S/C27H48O5/c1-15(6-9-22(30)25(2,3)32)18-7-8-19-24-20(14-23(31)27(18,19)5)26(4)11-10-17(28)12-16(26)13-21(24)29/h15-24,28-32H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1 NHPWQASMMFUHIZ-YBMOUMCLSA-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 Hydrocarbon derivatives Polyols Secondary alcohols Tertiary alcohols 12-hydroxysteroid 24-hydroxysteroid 25-hydroxysteroid 3-alpha-hydroxysteroid 3-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxygen compound Organooxygen compound Pentahydroxy bile acid, alcohol, or derivatives Polyol Secondary alcohol Tertiary alcohol Aliphatic homopolycyclic compounds Solid logp 2.54 ALOGPS logs -4.02 ALOGPS logp 2.43 ChemAxon pka_strongest_acidic 13.85 ChemAxon pka_strongest_basic -0.16 ChemAxon iupac (1S,2S,5R,7S,9R,10R,11S,14R,15R,16S)-14-[(2R,5S)-5,6-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)CC[C@H](O)C(C)(C)O ChemAxon formula C27H48O5 ChemAxon inchi InChI=1S/C27H48O5/c1-15(6-9-22(30)25(2,3)32)18-7-8-19-24-20(14-23(31)27(18,19)5)26(4)11-10-17(28)12-16(26)13-21(24)29/h15-24,28-32H,6-14H2,1-5H3/t15-,16+,17-,18-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1 ChemAxon inchikey NHPWQASMMFUHIZ-YBMOUMCLSA-N ChemAxon polar_surface_area 101.15 ChemAxon refractivity 126.07 ChemAxon polarizability 53.75 ChemAxon rotatable_bond_count 5 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 311641 Specdb::MsMs 311642 Specdb::MsMs 311643 Specdb::MsMs 356698 Specdb::MsMs 356699 Specdb::MsMs 356700 Specdb::MsMs 2754517 Specdb::MsMs 2754518 Specdb::MsMs 2754519 Specdb::MsMs 2951823 Specdb::MsMs 2951824 Specdb::MsMs 2951825 Specdb::CMs 20500 Specdb::CMs 38317 Specdb::CMs 162553 4956022 6453659 FDB022908 172123