1.0 2016-09-30 23:25:21 UTC 2020-03-13 16:42:51 UTC BMDB0006732 BMDB06732 CE(20:1) C47H82O2 679.171 678.63148188 (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (11Z)-icos-11-enoate (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (11Z)-icos-11-enoate [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H] InChI=1S/C47H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h14-15,28,37-38,40-44H,7-13,16-27,29-36H2,1-6H3/b15-14-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 OWTYWMJVQZQWFH-UQPFUGTCSA-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 Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic homopolycyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Cholestane-skeleton Cholesterol Cholesteryl ester Delta-5-steroid Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Aliphatic homopolycyclic compounds Steryl esters Solid logp 10.91 ALOGPS logs -8.03 ALOGPS logp 15.45 ChemAxon pka_strongest_basic -7 ChemAxon iupac (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl (11Z)-icos-11-enoate ChemAxon average_mass 679.171 ChemAxon mono_mass 678.63148188 ChemAxon smiles [H]\C(CCCCCCCC)=C(/[H])CCCCCCCCCC(=O)O[C@@]1([H])CC[C@@]2(C)C(C1)=CC[C@@]1([H])[C@]3([H])CC[C@]([H])([C@]([H])(C)CCCC(C)C)[C@@]3(C)CC[C@]21[H] ChemAxon formula C47H82O2 ChemAxon inchi InChI=1S/C47H82O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-45(48)49-40-32-34-46(5)39(36-40)28-29-41-43-31-30-42(38(4)26-24-25-37(2)3)47(43,6)35-33-44(41)46/h14-15,28,37-38,40-44H,7-13,16-27,29-36H2,1-6H3/b15-14-/t38-,40+,41+,42-,43+,44+,46+,47-/m1/s1 ChemAxon inchikey OWTYWMJVQZQWFH-UQPFUGTCSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 213.73 ChemAxon polarizability 90.96 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 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 1262827 Specdb::MsMs 1262828 Specdb::MsMs 1262829 Specdb::MsMs 1377928 Specdb::MsMs 1377929 Specdb::MsMs 1377930 16061337