1.0 2016-09-30 22:52:26 UTC 2020-05-21 16:28:48 UTC BMDB0002197 BMDB02197 7a,12a-Dihydroxy-cholestene-3-one 7-a,12-a-Dihydroxy-4-cholesten-3-one 7-a,12-a-Dihydroxycholest-4-en-3-one 7-a,12-alpha-Dihydroxy-4-cholesten-3-one 7-a,12-alpha-Dihydroxycholest-4-en-3-one 7-alpha,12-alpha-Dihydroxy-4-cholesten-3-one 7-alpha,12-alpha-Dihydroxycholest-4-en-3-one 7alpha,12alpha-Dihydroxy-cholestene-3-one C27H44O3 416.6365 416.329045274 (1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-en-5-one (1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-en-5-one [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2CC(=O)C=C[C@]12C InChI=1S/C27H44O3/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/h11-12,16-18,20-25,29-30H,6-10,13-15H2,1-5H3/t17-,18?,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 VJGNBLOGSXHTLR-JFXJTJEYSA-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-oxo delta-1-steroids 7-hydroxysteroids Cyclic alcohols and derivatives Cyclohexenones Delta-1-steroids Hydrocarbon derivatives Organic oxides Secondary alcohols 12-hydroxysteroid 3-oxo-delta-1-steroid 3-oxosteroid 7-hydroxysteroid Alcohol Aliphatic homopolycyclic compound Carbonyl group Cholesterol-skeleton Cyclic alcohol Cyclic ketone Cyclohexenone Delta-1-steroid Hydrocarbon derivative Hydroxysteroid Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Secondary alcohol Aliphatic homopolycyclic compounds Solid logp 4.69 ALOGPS logs -5.16 ALOGPS logp 5.18 ChemAxon pka_strongest_basic -0.15 ChemAxon iupac (1S,2R,9R,10R,11S,14R,15R,16S)-9,16-dihydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-3-en-5-one ChemAxon average_mass 416.6365 ChemAxon mono_mass 416.329045274 ChemAxon smiles [H][C@@]12CC[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)[C@@H](O)C[C@@]1([H])[C@@]2([H])[C@H](O)CC2CC(=O)C=C[C@]12C ChemAxon formula C27H44O3 ChemAxon inchi InChI=1S/C27H44O3/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/h11-12,16-18,20-25,29-30H,6-10,13-15H2,1-5H3/t17-,18?,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1 ChemAxon inchikey VJGNBLOGSXHTLR-JFXJTJEYSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 122.94 ChemAxon polarizability 50.92 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 22161 Specdb::CMs 38308 Specdb::CMs 156313 Specdb::MsMs 315208 Specdb::MsMs 315209 Specdb::MsMs 315210 Specdb::MsMs 361123 Specdb::MsMs 361124 Specdb::MsMs 361125 Specdb::MsMs 2385122 Specdb::MsMs 2385123 Specdb::MsMs 2385124 Specdb::MsMs 2577516 Specdb::MsMs 2577517 Specdb::MsMs 2577518 C05457 13628315 21252277 FDB022899 6539 28477 BMDBP00024 Prostacyclin synthase Q29626 PTGIS Enzyme BMDBP01290 Dihydrodiol dehydrogenase 3 P52898 Enzyme