1.0 2020-03-04 16:38:49 UTC 2020-04-22 15:57:30 UTC BMDB0064170 BMDB64170 CE(MonoMe(13,5)) Cholesteryl ester Cholest-5-en-3β-yl(14,17-epoxy-15,16-dimethyldocosa-14,16-dienoate) Cholesteryl ester(monome(13,5)) 14,17-Epoxy-15,16-dimethic aciddocosa-14,16-dienoyl Cholesteryl 1-14,17-epoxy-15,16-dimethic aciddocosa-14,16-dienoyl 14,17-Epoxy-15,16-dimethatedocosa-14,16-dienoyl Cholesteryl 1-14,17-epoxy-15,16-dimethatedocosa-14,16-dienoyl CE(monome(13,5)/0:0) MonoMe(13,5) ce Cholesterol ester(monome(13,5)/0:0) MonoMe(13,5) cholesterol ester Cholesteryl ester(monome(13,5)/0:0) MonoMe(13,5) cholesteryl ester 1-14,17-Epoxy-15,16-dimethyldocosa-14,16-dienoyl-cholesterol Cholest-5-en-3b-yl(14,17-epoxy-15,16-dimethyldocosa-14,16-dienoate) Cholest-5-en-3β-yl(14,17-epoxy-15,16-dimethyldocosa-14,16-dienoic acid) Cholest-5-en-3b-yl(14,17-epoxy-15,16-dimethyldocosa-14,16-dienoic acid) C50H84O3 733.2002 732.642046554 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate [H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=C1C InChI=1S/C50H84O3/c1-8-9-18-24-41-35-39(5)47(52-41)25-19-16-14-12-10-11-13-15-17-20-26-48(51)53-42-31-33-49(6)40(36-42)27-28-43-45-30-29-44(38(4)23-21-22-37(2)3)50(45,7)34-32-46(43)49/h27,35,37-38,42-46H,8-26,28-34,36H2,1-7H3 UHOBLEHHPUMPEW-UHFFFAOYSA-N belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. Organic compounds Lipids and lipid-like molecules Steroids and steroid derivatives Steroid esters Cholesteryl esters Carbonyl compounds Carboxylic acid esters Cholesterols and derivatives Delta-5-steroids Furanoid fatty acids Furans Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Aromatic heteropolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cholestane-skeleton Cholesterol Cholesteryl ester Delta-5-steroid Fatty acyl Furan Furanoid fatty acid Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Aromatic heteropolycyclic compounds logp 10.45 ALOGPS logs -5.82 ALOGPS logp 15.75 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 13-(3-methyl-5-pentylfuran-2-yl)tridecanoate ChemAxon average_mass 733.2002 ChemAxon mono_mass 732.642046554 ChemAxon smiles [H]C1=C(CCCCC)OC(CCCCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=C1C ChemAxon formula C50H84O3 ChemAxon inchi InChI=1S/C50H84O3/c1-8-9-18-24-41-35-39(5)47(52-41)25-19-16-14-12-10-11-13-15-17-20-26-48(51)53-42-31-33-49(6)40(36-42)27-28-43-45-30-29-44(38(4)23-21-22-37(2)3)50(45,7)34-32-46(43)49/h27,35,37-38,42-46H,8-26,28-34,36H2,1-7H3 ChemAxon inchikey UHOBLEHHPUMPEW-UHFFFAOYSA-N ChemAxon polar_surface_area 39.44 ChemAxon refractivity 226.16 ChemAxon polarizability 97.89 ChemAxon rotatable_bond_count 24 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 5 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 910948 Specdb::MsMs 910949 Specdb::MsMs 910950 Specdb::MsMs 958189 Specdb::MsMs 958190 Specdb::MsMs 958191 Specdb::MsMs 2431246 Specdb::MsMs 2431247 Specdb::MsMs 2431248 Specdb::MsMs 2507641 Specdb::MsMs 2507642 Specdb::MsMs 2507643 131770403 FDB034836