1.0 2020-03-04 16:38:50 UTC 2020-04-22 15:57:31 UTC BMDB0064171 BMDB64171 CE(MonoMe(9,5)) Cholesteryl ester Cholest-5-en-3β-yl(10,13-epoxy-11-methyloctadeca-10,12-dienoate) Cholesteryl ester(monome(9,5)) 10,13-Epoxy-11-methic acidoctadeca-10,12-dienoyl Cholesteryl 1-10,13-epoxy-11-methic acidoctadeca-10,12-dienoyl 10,13-Epoxy-11-methateoctadeca-10,12-dienoyl Cholesteryl 1-10,13-epoxy-11-methateoctadeca-10,12-dienoyl CE(monome(9,5)/0:0) MonoMe(9,5) ce Cholesterol ester(monome(9,5)/0:0) MonoMe(9,5) cholesterol ester Cholesteryl ester(monome(9,5)/0:0) MonoMe(9,5) cholesteryl ester 1-10,13-Epoxy-11-methyloctadeca-10,12-dienoyl-cholesterol Cholest-5-en-3b-yl(10,13-epoxy-11-methyloctadeca-10,12-dienoate) Cholest-5-en-3β-yl(10,13-epoxy-11-methyloctadeca-10,12-dienoic acid) Cholest-5-en-3b-yl(10,13-epoxy-11-methyloctadeca-10,12-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 9-(3-methyl-5-pentylfuran-2-yl)nonanoate 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl 9-(3-methyl-5-pentylfuran-2-yl)nonanoate [H]C1=C(CCCCC)OC(CCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=C1C InChI=1S/C46H76O3/c1-8-9-14-20-37-31-35(5)43(48-37)21-15-12-10-11-13-16-22-44(47)49-38-27-29-45(6)36(32-38)23-24-39-41-26-25-40(34(4)19-17-18-33(2)3)46(41,7)30-28-42(39)45/h23,31,33-34,38-42H,8-22,24-30,32H2,1-7H3 XDRZCIXEBLTNKS-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 10.07 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 9-(3-methyl-5-pentylfuran-2-yl)nonanoate ChemAxon average_mass 677.0938 ChemAxon mono_mass 676.579446298 ChemAxon smiles [H]C1=C(CCCCC)OC(CCCCCCCCC(=O)OC2CCC3(C)C4CCC5(C)C(CCC5C4CC=C3C2)C(C)CCCC(C)C)=C1C ChemAxon formula C46H76O3 ChemAxon inchi InChI=1S/C46H76O3/c1-8-9-14-20-37-31-35(5)43(48-37)21-15-12-10-11-13-16-22-44(47)49-38-27-29-45(6)36(32-38)23-24-39-41-26-25-40(34(4)19-17-18-33(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 XDRZCIXEBLTNKS-UHFFFAOYSA-N ChemAxon polar_surface_area 39.44 ChemAxon refractivity 207.76 ChemAxon polarizability 88.62 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::MsMs 909649 Specdb::MsMs 909650 Specdb::MsMs 909651 Specdb::MsMs 956503 Specdb::MsMs 956504 Specdb::MsMs 956505 Specdb::MsMs 2708237 Specdb::MsMs 2708238 Specdb::MsMs 2708239 Specdb::MsMs 3000970 Specdb::MsMs 3000971 Specdb::MsMs 3000972 Specdb::CMs 36113 131770404 FDB034837