1.0 2016-09-30 23:27:11 UTC 2020-05-21 16:28:48 UTC BMDB0006887 BMDB06887 7a,12a-Dihydroxy-5b-cholestan-3-one 5b-Cholestane-7a,12a-diol-3-one 5beta-Cholestane-7alpha,12alpha-diol-3-one 7alpha,12alpha-Dihydroxy-5beta-cholestan-3-one C27H46O3 418.6523 418.344695338 (1S,2S,9R,11R,15R)-9,16-dihydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one (1S,2S,9R,11R,15R)-9,16-dihydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one [H][C@]12CCC(C(C)CCCC(C)C)[C@@]1(C)C([H])(O)C[C@@]1([H])C2[C@H](O)CC2CC(=O)CC[C@]12C InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17?,18?,20?,21-,22+,23-,24-,25?,26+,27-/m1/s1 HHVQPBXBALLUDF-JEUKKHAPSA-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-oxosteroids 7-hydroxysteroids Cyclic alcohols and derivatives Cyclic ketones Hydrocarbon derivatives Organic oxides Secondary alcohols 12-hydroxysteroid 3-oxosteroid 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 4.73 ALOGPS logs -5.08 ALOGPS logp 5.19 ChemAxon pka_strongest_acidic 19.99 ChemAxon pka_strongest_basic -0.18 ChemAxon iupac (1S,2S,9R,11R,15R)-9,16-dihydroxy-2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-one ChemAxon average_mass 418.6523 ChemAxon mono_mass 418.344695338 ChemAxon smiles [H][C@]12CCC(C(C)CCCC(C)C)[C@@]1(C)C([H])(O)C[C@@]1([H])C2[C@H](O)CC2CC(=O)CC[C@]12C ChemAxon formula C27H46O3 ChemAxon inchi InChI=1S/C27H46O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h16-18,20-25,29-30H,6-15H2,1-5H3/t17?,18?,20?,21-,22+,23-,24-,25?,26+,27-/m1/s1 ChemAxon inchikey HHVQPBXBALLUDF-JEUKKHAPSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 121.85 ChemAxon polarizability 51.38 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 3 ChemAxon donor_count 2 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 17715 Specdb::CMs 39131 Specdb::CMs 136284 Specdb::CMs 144018 Specdb::MsMs 305215 Specdb::MsMs 305216 Specdb::MsMs 305217 Specdb::MsMs 348574 Specdb::MsMs 348575 Specdb::MsMs 348576 Specdb::MsMs 2377007 Specdb::MsMs 2377008 Specdb::MsMs 2377009 Specdb::MsMs 2561175 Specdb::MsMs 2561176 Specdb::MsMs 2561177 FDB024134 BMDBP01290 Dihydrodiol dehydrogenase 3 P52898 Enzyme