1.0 2016-09-30 23:25:19 UTC 2020-04-22 15:18:23 UTC BMDB0006731 BMDB06731 CE(20:5) (3b)-Cholest-5-en-3-ol (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoate (3b)-Cholest-5-en-3-ol (5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-eicosapentaenoic acid (3b)-Cholest-5-en-3-ol (all-Z)-5,8,11,14,17-eicosapentaenoate (3b)-Cholest-5-en-3-ol (all-Z)-5,8,11,14,17-eicosapentaenoic acid 20:5 Cholesterol ester Cholest-5-en-3beta-yl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate Cholest-5-en-3beta-yl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoate) Cholest-5-en-3beta-yl (5Z,8Z,11Z,14Z,17Z-eicosapentaenoic acid Cholesteryl 5,8,11,14,17-eicosapentaenoate Cholesteryl 5,8,11,14,17-eicosapentaenoic acid Cholesteryl eicosapentaenoate Cholesteryl eicosapentaenoic acid (2R,5S,15R)-2,15-Dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid C47H74O2 671.0893 670.568881612 (2R,5S,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 (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate (2R,5S,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 (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate 74892-97-0 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C InChI=1S/C47H74O2/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/h8-9,11-12,14-15,17-18,20-21,28,37-38,40-44H,7,10,13,16,19,22-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1 XZFUGMCJZFRBKF-JIKDAPOUSA-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 Solid logp 10.03 ALOGPS logs -7.97 ALOGPS logp 14 ChemAxon pka_strongest_basic -7 ChemAxon iupac (2R,5S,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 (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate ChemAxon average_mass 671.0893 ChemAxon mono_mass 670.568881612 ChemAxon smiles CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)C(CCC4C3CC=C2C1)[C@H](C)CCCC(C)C ChemAxon formula C47H74O2 ChemAxon inchi InChI=1S/C47H74O2/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/h8-9,11-12,14-15,17-18,20-21,28,37-38,40-44H,7,10,13,16,19,22-27,29-36H2,1-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-/t38-,40+,41?,42?,43?,44?,46+,47-/m1/s1 ChemAxon inchikey XZFUGMCJZFRBKF-JIKDAPOUSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 218.19 ChemAxon polarizability 86.27 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 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 13216 Specdb::MsMs 295042 Specdb::MsMs 295043 Specdb::MsMs 295044 Specdb::MsMs 335959 Specdb::MsMs 335960 Specdb::MsMs 335961 Specdb::MsMs 2795231 Specdb::MsMs 2795232 Specdb::MsMs 2795233 Specdb::MsMs 2886461 Specdb::MsMs 2886462 Specdb::MsMs 2886463 FDB024047 C02530 53477889 Shimada, Yuji; Hirota, Yoshinori; Baba, Takashi; Sugihara, Akio; Moriyama, Shigeru; Tominaga, Yoshio; Terai, Tadamasa. Enzymatic synthesis of steryl esters of polyunsaturated fatty acids. Journal of the American Oil Chemists' Society (1999), 76(6), 713-716.