1.0 2020-03-04 16:38:47 UTC 2020-04-22 15:57:30 UTC BMDB0064168 BMDB64168 CE(MonoMe(11,3)) Cholesteryl ester Cholest-5-en-3β-yl(12,15-epoxy-13-methyleicosa-12,14-dienoate) Cholesteryl ester(monome(11,3)) 12,15-Epoxy-13-methic acideicosa-12,14-dienoyl Cholesteryl 1-12,15-epoxy-13-methic acideicosa-12,14-dienoyl 12,15-Epoxy-13-methateeicosa-12,14-dienoyl Cholesteryl 1-12,15-epoxy-13-methateeicosa-12,14-dienoyl CE(monome(11,3)/0:0) MonoMe(11,3) ce Cholesterol ester(monome(11,3)/0:0) MonoMe(11,3) cholesterol ester Cholesteryl ester(monome(11,3)/0:0) MonoMe(11,3) cholesteryl ester 1-12,15-Epoxy-13-methyleicosa-12,14-dienoyl-cholesterol Cholest-5-en-3b-yl(12,15-epoxy-13-methyleicosa-12,14-dienoate) Cholest-5-en-3β-yl(12,15-epoxy-13-methyleicosa-12,14-dienoic acid) Cholest-5-en-3b-yl(12,15-epoxy-13-methyleicosa-12,14-dienoic acid) C46H76O3 677.0938 676.579446298 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 11-(3-methyl-5-propylfuran-2-yl)undecanoate 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 11-(3-methyl-5-propylfuran-2-yl)undecanoate [H]C1=C(CCC)OC(CCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=C1C InChI=1S/C46H76O3/c1-8-18-37-31-35(5)43(48-37)21-15-13-11-9-10-12-14-16-22-44(47)49-38-27-29-45(6)36(32-38)23-24-39-41-26-25-40(34(4)20-17-19-33(2)3)46(41,7)30-28-42(39)45/h23,31,33-34,38-42H,8-22,24-30,32H2,1-7H3 ILXZNABMTSTDJE-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 10.09 ALOGPS logs -5.76 ALOGPS logp 13.97 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 11-(3-methyl-5-propylfuran-2-yl)undecanoate ChemAxon average_mass 677.0938 ChemAxon mono_mass 676.579446298 ChemAxon smiles [H]C1=C(CCC)OC(CCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=C1C ChemAxon formula C46H76O3 ChemAxon inchi InChI=1S/C46H76O3/c1-8-18-37-31-35(5)43(48-37)21-15-13-11-9-10-12-14-16-22-44(47)49-38-27-29-45(6)36(32-38)23-24-39-41-26-25-40(34(4)20-17-19-33(2)3)46(41,7)30-28-42(39)45/h23,31,33-34,38-42H,8-22,24-30,32H2,1-7H3 ChemAxon inchikey ILXZNABMTSTDJE-UHFFFAOYSA-N ChemAxon polar_surface_area 39.44 ChemAxon refractivity 207.76 ChemAxon polarizability 89.28 ChemAxon rotatable_bond_count 20 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::CMs 34203 Specdb::MsMs 891127 Specdb::MsMs 891128 Specdb::MsMs 891129 Specdb::MsMs 933571 Specdb::MsMs 933572 Specdb::MsMs 933573 Specdb::MsMs 2688131 Specdb::MsMs 2688132 Specdb::MsMs 2688133 Specdb::MsMs 2994302 Specdb::MsMs 2994303 Specdb::MsMs 2994304 131770401 FDB034834