1.0 2016-10-03 18:33:38 UTC 2020-04-22 15:48:52 UTC BMDB0012174 BMDB12174 4Alpha-methyl-5alpha-cholesta-8-en-3-one 4a-Methyl-5a-cholesta-8-en-3-one 4Α-methyl-5α-cholesta-8-en-3-one C28H46O 398.6642 398.354866094 (2S,6S,15R)-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one (2S,6S,15R)-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one CC(C)CCCC(C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)C1CC3 InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3/t19?,20-,22?,23?,24?,27+,28-/m0/s1 SDZUXFFGOQZLPK-RJBGAFQBSA-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 Cyclic ketones Hydrocarbon derivatives Organic oxides 3-oxosteroid Aliphatic homopolycyclic compound Carbonyl group Cholesterol-skeleton Cyclic ketone Hydrocarbon derivative Ketone Organic oxide Organic oxygen compound Organooxygen compound Oxosteroid Aliphatic homopolycyclic compounds Solid logp 7.22 ALOGPS logs -6.33 ALOGPS logp 7.82 ChemAxon pka_strongest_acidic 19.83 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac (2S,6S,15R)-2,6,15-trimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one ChemAxon average_mass 398.6642 ChemAxon mono_mass 398.354866094 ChemAxon smiles CC(C)CCCC(C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)C1CC3 ChemAxon formula C28H46O ChemAxon inchi InChI=1S/C28H46O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h18-20,22-24H,7-17H2,1-6H3/t19?,20-,22?,23?,24?,27+,28-/m0/s1 ChemAxon inchikey SDZUXFFGOQZLPK-RJBGAFQBSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 123.9 ChemAxon polarizability 51.38 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 1 ChemAxon donor_count 0 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 287107 Specdb::MsMs 287108 Specdb::MsMs 287109 Specdb::MsMs 325873 Specdb::MsMs 325874 Specdb::MsMs 325875 Specdb::MsMs 2316122 Specdb::MsMs 2316123 Specdb::MsMs 2316124 Specdb::MsMs 2622875 Specdb::MsMs 2622876 Specdb::MsMs 2622877 Specdb::CMs 9564 Specdb::CMs 134653 Specdb::CMs 142387 25202835 FDB028828 173266