1.0 2020-03-04 16:38:48 UTC 2020-04-22 15:57:30 UTC BMDB0064169 BMDB64169 CE(MonoMe(11,5)) Cholesteryl ester Cholest-5-en-3β-yl(12,15-epoxy-13-methyleicosa-12,14-dienoate) Cholesteryl ester(monome(11,5)) 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(11,5)/0:0) MonoMe(11,5) ce Cholesterol ester(monome(11,5)/0:0) MonoMe(11,5) cholesterol ester Cholesteryl ester(monome(11,5)/0:0) MonoMe(11,5) 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) C48H80O3 705.147 704.610746426 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-pentylfuran-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-pentylfuran-2-yl)undecanoate [H]C1=C(CCCCC)OC(CCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=C1C InChI=1S/C48H80O3/c1-8-9-16-22-39-33-37(5)45(50-39)23-17-14-12-10-11-13-15-18-24-46(49)51-40-29-31-47(6)38(34-40)25-26-41-43-28-27-42(36(4)21-19-20-35(2)3)48(43,7)32-30-44(41)47/h25,33,35-36,40-44H,8-24,26-32,34H2,1-7H3 AAZXFALIBYEKBE-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 10.28 ALOGPS logs -5.79 ALOGPS logp 14.86 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-pentylfuran-2-yl)undecanoate ChemAxon average_mass 705.147 ChemAxon mono_mass 704.610746426 ChemAxon smiles [H]C1=C(CCCCC)OC(CCCCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=C1C ChemAxon formula C48H80O3 ChemAxon inchi InChI=1S/C48H80O3/c1-8-9-16-22-39-33-37(5)45(50-39)23-17-14-12-10-11-13-15-18-24-46(49)51-40-29-31-47(6)38(34-40)25-26-41-43-28-27-42(36(4)21-19-20-35(2)3)48(43,7)32-30-44(41)47/h25,33,35-36,40-44H,8-24,26-32,34H2,1-7H3 ChemAxon inchikey AAZXFALIBYEKBE-UHFFFAOYSA-N ChemAxon polar_surface_area 39.44 ChemAxon refractivity 216.96 ChemAxon polarizability 93.58 ChemAxon rotatable_bond_count 22 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 910996 Specdb::MsMs 910997 Specdb::MsMs 910998 Specdb::MsMs 958243 Specdb::MsMs 958244 Specdb::MsMs 958245 Specdb::MsMs 2437807 Specdb::MsMs 2437808 Specdb::MsMs 2437809 Specdb::MsMs 2527884 Specdb::MsMs 2527885 Specdb::MsMs 2527886 131770402 FDB034835