1.0 2016-09-30 23:27:18 UTC 2020-05-21 16:28:47 UTC BMDB0006892 BMDB06892 7a-Hydroxy-5b-cholestan-3-one 5b-Cholestan-7a-ol-3-one 5beta-Cholestan-7alpha-ol-3-one 7alpha-Hydroxy-5beta-cholestan-3-one C27H46O2 402.6529 402.349780716 (2S,9S,15R)-9-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one (2S,9S,15R)-9-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one CC(C)CCCC(C)C1CCC2C3[C@@H](O)CC4CC(=O)CC[C@]4(C)C3CC[C@]12C InChI=1S/C27H46O2/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/h17-19,21-25,29H,6-16H2,1-5H3/t18?,19?,21?,22?,23?,24-,25?,26-,27+/m0/s1 HWOOALPDOJHOPO-SENDYOAPSA-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-oxosteroids 7-alpha-hydroxysteroids Cyclic alcohols and derivatives Cyclic ketones Hydrocarbon derivatives Organic oxides Secondary alcohols 3-oxosteroid 7-alpha-hydroxysteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Cholesterol-skeleton Cyclic alcohol Cyclic ketone Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Aliphatic homopolycyclic compounds Solid logp 5.53 ALOGPS logs -6.66 ALOGPS logp 6.42 ChemAxon pka_strongest_acidic 19.99 ChemAxon pka_strongest_basic -0.58 ChemAxon iupac (2S,9S,15R)-9-hydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one ChemAxon average_mass 402.6529 ChemAxon mono_mass 402.349780716 ChemAxon smiles CC(C)CCCC(C)C1CCC2C3[C@@H](O)CC4CC(=O)CC[C@]4(C)C3CC[C@]12C ChemAxon formula C27H46O2 ChemAxon inchi InChI=1S/C27H46O2/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/h17-19,21-25,29H,6-16H2,1-5H3/t18?,19?,21?,22?,23?,24-,25?,26-,27+/m0/s1 ChemAxon inchikey HWOOALPDOJHOPO-SENDYOAPSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 120.33 ChemAxon polarizability 50.43 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 1 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 12799 Specdb::CMs 39133 Specdb::CMs 137752 Specdb::CMs 145486 Specdb::MsMs 294106 Specdb::MsMs 294107 Specdb::MsMs 294108 Specdb::MsMs 334744 Specdb::MsMs 334745 Specdb::MsMs 334746 Specdb::MsMs 2782168 Specdb::MsMs 2782169 Specdb::MsMs 2782170 Specdb::MsMs 2927524 Specdb::MsMs 2927525 Specdb::MsMs 2927526 C05451 53477905 FDB024139 45839 2290 BMDBP01290 Dihydrodiol dehydrogenase 3 P52898 Enzyme