11610350 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 26 26 26 7 38 10 44 15 53 25 26 25 7 8 27 28 10 29 9 30 31 11 32 33 12 34 13 35 36 14 37 39 40 41 15 42 16 43 17 45 46 20 47 19 22 48 49 23 50 51 21 52 24 54 55 25 56 57 24 58 59 60 61 62 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 7 1 6 10 29 1 1 10 2 7 12 34 1 1 15 3 14 16 43 1 1 12 10 37 14 42 15 2 1 17 16 47 20 21 52 1 1 23 19 58 24 21 59 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 9.4651 8.5991 6.001 5.135 3.403 10.3312 9.4651 11.1972 12.0632 8.5991 12.9292 7.7331 13.7953 6.8671 6.001 5.135 4.269 3.403 3.403 3.403 3.403 4.269 2.5369 2.5369 4.269 5.135 9.9326 10.7297 10.0021 11.5957 10.7987 11.6647 12.4617 8.0622 13.3278 12.5307 7.7331 10.0021 13.4853 14.3322 14.1053 6.8671 6.538 8.0622 4.7365 5.5335 4.269 2.7924 3.1909 4.0135 3.615 2.866 5.4641 3.615 4.0135 4.8796 4.481 2 2 4.515 5.135 5.755 4.095 1.595 4.095 -3.405 -3.405 2.595 3.095 3.095 2.595 2.595 3.095 3.095 2.595 2.595 3.095 2.595 3.095 -1.405 -0.405 2.595 1.595 -1.905 0.095 1.095 -2.905 -4.405 2.12 2.12 3.405 3.57 3.57 2.12 2.12 2.285 3.57 3.57 3.715 4.405 2.0581 2.285 3.1319 1.975 3.405 1.285 2.12 2.12 3.715 -1.2973 -1.9876 -0.5127 0.1776 2.905 4.405 1.0124 1.7027 -2.0127 -1.3224 -0.215 1.405 -4.405 -5.025 -4.405 5 6 5 7 10 15 1 2 3 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 428 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000801141200010000500004C00009100388C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyeicosa-5,8,12-trienoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5<I>Z</I>,8<I>Z</I>,11<I>R</I>,12<I>E</I>,14<I>R</I>,15<I>S</I>)-11,14,15-trihydroxyicosa-5,8,12-trienoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyicosa-5,8,12-trienoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,8Z,11R,12E,14R,15S)-11,14,15-tris(oxidanyl)icosa-5,8,12-trienoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,11R,12E,14R,15S)-11,14,15-trihydroxyeicosa-5,8,12-trienoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H36O5/c1-3-4-10-14-19(23)20(24)17-16-18(22)13-11-8-6-5-7-9-12-15-21(25)26-2/h5,7-8,11,16-20,22-24H,3-4,6,9-10,12-15H2,1-2H3/b7-5-,11-8-,17-16+/t18-,19+,20-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XEUHXGNYQTTXAD-PLNZLUCXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.25627424 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H36O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C(C=CC(CC=CCC=CCCCC(=O)OC)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC[C@@H]([C@@H](/C=C/[C@@H](C/C=C\C/C=C\CCCC(=O)OC)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 368.25627424 26 3 3 0 3 3 0 0 1 -1