1.0 2016-09-30 23:26:36 UTC 2020-05-21 16:28:43 UTC BMDB0006838 BMDB06838 3-Keto-4-methylzymosterol (5a)-4-Methylcholesta-8,24-dien-3-one (5alpha)-4-Methylcholesta-8,24-dien-3-one 3-Dehydro-4-methylzymosterol 4-Methyl-5a-cholesta-8,24-dien-3-one 4-Methyl-5alpha-cholesta-8,24-dien-3-one C28H44O 396.6484 396.33921603 (2S,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one (2S,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)C1CC3 InChI=1S/C28H44O/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/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22?,23?,24?,27-,28+/m1/s1 DBPZYKHQDWKORQ-JQDPPCHWSA-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 -5.85 ALOGPS logp 7.41 ChemAxon pka_strongest_acidic 19.83 ChemAxon pka_strongest_basic -7.4 ChemAxon iupac (2S,15R)-2,6,15-trimethyl-14-[(2R)-6-methylhept-5-en-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-one ChemAxon average_mass 396.6484 ChemAxon mono_mass 396.33921603 ChemAxon smiles C[C@H](CCC=C(C)C)C1CCC2C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)C1CC3 ChemAxon formula C28H44O ChemAxon inchi InChI=1S/C28H44O/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/h8,19-20,22-24H,7,9-17H2,1-6H3/t19-,20?,22?,23?,24?,27-,28+/m1/s1 ChemAxon inchikey DBPZYKHQDWKORQ-JQDPPCHWSA-N ChemAxon polar_surface_area 17.07 ChemAxon refractivity 124.75 ChemAxon polarizability 50.26 ChemAxon rotatable_bond_count 4 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 Steroid Biosynthesis SMP0087233 Specdb::CMs 20004 Specdb::CMs 135072 Specdb::CMs 142806 Specdb::MsMs 182724 Specdb::MsMs 182725 Specdb::MsMs 182726 Specdb::MsMs 183072 Specdb::MsMs 183073 Specdb::MsMs 183074 Specdb::MsMs 2771858 Specdb::MsMs 2771859 Specdb::MsMs 2771860 Specdb::MsMs 2910332 Specdb::MsMs 2910333 Specdb::MsMs 2910334 Specdb::NmrOneD 308231 Specdb::NmrOneD 308232 Specdb::NmrOneD 308233 Specdb::NmrOneD 308234 Specdb::NmrOneD 308235 Specdb::NmrOneD 308236 Specdb::NmrOneD 308237 Specdb::NmrOneD 308238 Specdb::NmrOneD 308239 Specdb::NmrOneD 308240 Specdb::NmrOneD 308241 Specdb::NmrOneD 308242 Specdb::NmrOneD 308243 Specdb::NmrOneD 308244 Specdb::NmrOneD 308245 Specdb::NmrOneD 308246 Specdb::NmrOneD 308247 Specdb::NmrOneD 308248 Specdb::NmrOneD 308249 Specdb::NmrOneD 308250 FDB024112 53477900 505093 C15816 BMDBP01014 Sterol-4-alpha-carboxylate 3-dehydrogenase, decarboxylating Q3ZBE9 NSDHL Enzyme BMDBP02921 HSD17B7 protein A4FUD2 HSD17B7 Enzyme