1.0 2016-09-30 22:42:34 UTC 2020-04-22 15:07:08 UTC BMDB0001203 BMDB01203 4a-Formyl-5a-cholesta-8,24-dien-3b-ol 4alpha-Formyl-5alpha-cholesta-8,24-dien-3beta -ol C28H44O2 412.6478 412.334130652 5-hydroxy-2,15-dimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde 5-hydroxy-2,15-dimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C=O)C1CC3 InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3 ZLQSSFNCEUGGJF-UHFFFAOYSA-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-hydroxysteroids Aldehydes Cyclic alcohols and derivatives Hydrocarbon derivatives Organic oxides Secondary alcohols 3-hydroxysteroid Alcohol Aldehyde Aliphatic homopolycyclic compound Carbonyl group Cholesterol-skeleton Cyclic alcohol Hydrocarbon derivative Hydroxysteroid Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Aliphatic homopolycyclic compounds a 3-β-hydroxysterol Solid logp 6.11 ALOGPS logs -5.35 ALOGPS logp 5.88 ChemAxon pka_strongest_acidic 14.1 ChemAxon pka_strongest_basic -2.9 ChemAxon iupac 5-hydroxy-2,15-dimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-ene-6-carbaldehyde ChemAxon average_mass 412.6478 ChemAxon mono_mass 412.334130652 ChemAxon smiles CC(CCC=C(C)C)C1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C=O)C1CC3 ChemAxon formula C28H44O2 ChemAxon inchi InChI=1S/C28H44O2/c1-18(2)7-6-8-19(3)22-11-12-23-20-9-10-24-21(17-29)26(30)14-16-28(24,5)25(20)13-15-27(22,23)4/h7,17,19,21-24,26,30H,6,8-16H2,1-5H3 ChemAxon inchikey ZLQSSFNCEUGGJF-UHFFFAOYSA-N ChemAxon polar_surface_area 37.3 ChemAxon refractivity 126.36 ChemAxon polarizability 51.47 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 Specdb::CMs 13316 Specdb::CMs 37974 Specdb::CMs 133117 Specdb::CMs 140851 Specdb::MsMs 295276 Specdb::MsMs 295277 Specdb::MsMs 295278 Specdb::MsMs 336244 Specdb::MsMs 336245 Specdb::MsMs 336246 Specdb::MsMs 2380167 Specdb::MsMs 2380168 Specdb::MsMs 2380169 Specdb::MsMs 2559351 Specdb::MsMs 2559352 Specdb::MsMs 2559353 570845 656456 FDB022489 6079 172653