10498218 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 8 8 8 8 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 33 3 36 3 37 3 45 3 48 3 52 3 53 3 54 3 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 12 13 13 13 14 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 19 20 20 21 22 22 23 2 11 55 24 56 24 6 7 25 26 8 27 28 9 29 30 13 31 32 12 33 11 12 34 35 16 36 37 38 39 40 15 17 41 42 18 43 44 20 45 24 46 47 21 48 21 22 49 50 23 51 52 23 53 54 1 1 1 1 1 2 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 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 11 1 10 16 36 3 1 9 7 33 12 10 37 1 1 16 11 45 20 23 51 1 1 18 15 48 21 19 52 1 1 22 19 53 23 20 54 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 6.3301 5.4641 13.2583 14.1244 2.866 2.866 3.732 2 3.732 5.4641 6.3301 4.5981 2 12.3923 11.5263 7.1962 12.3923 11.5263 9.7942 8.0622 10.6603 8.9282 8.0622 13.2583 2.2554 2.654 3.4766 3.0781 4.3426 3.9441 1.3894 1.788 3.1951 5.8626 5.0656 7.0662 4.5981 2.62 2 1.38 12.6044 13.0029 11.3142 10.9157 7.1962 12.1803 11.7817 12.0632 10.1928 9.3957 8.5991 10.6603 8.9282 7.5252 5.4641 13.7953 -2.19 -2.69 1.81 0.31 0.81 1.81 0.31 2.31 -0.69 -0.69 -1.19 -1.19 3.31 -0.69 -1.19 -0.69 0.31 -2.19 -2.19 -1.19 -2.69 -2.69 -2.19 0.81 0.9177 0.2274 1.7023 2.3926 0.2023 0.8926 2.4177 1.7274 -1 -0.2151 -0.2151 -1.615 -1.81 3.31 3.93 3.31 -1.2726 -0.5823 -0.6074 -1.2977 -0.07 0.8926 0.2023 -2.5 -1.715 -1.715 -0.88 -3.31 -3.31 -2.5 -3.31 2.12 3 11 36 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 408 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000C00000814A08002020800000200880020D2080000000020000008080100000808041200010000500004C0000880038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,10Z,14Z)-12-hydroperoxy-5,6,8,9,11,12,14,15-octatritio-icosa-5,8,10,14-tetraenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,10Z,14Z)-12-hydroperoxy-5,6,8,9,11,12,14,15-octatritioeicosa-5,8,10,14-tetraenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>Z</I>,8<I>Z</I>,10<I>Z</I>,14<I>Z</I>)-12-hydroperoxy-5,6,8,9,11,12,14,15-octatritioicosa-5,8,10,14-tetraenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,10Z,14Z)-12-hydroperoxy-5,6,8,9,11,12,14,15-octatritioicosa-5,8,10,14-tetraenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,10Z,14Z)-12-(dioxidanyl)-5,6,8,9,11,12,14,15-octatritio-icosa-5,8,10,14-tetraenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5Z,8Z,10Z,14Z)-12-hydroperoxy-5,6,8,9,11,12,14,15-octatritio-eicosa-5,8,10,14-tetraenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H32O4/c1-2-3-4-5-10-13-16-19(24-23)17-14-11-8-6-7-9-12-15-18-20(21)22/h7-11,13-14,17,19,23H,2-6,12,15-16,18H2,1H3,(H,21,22)/b9-7-,11-8-,13-10-,17-14-/i7T,8T,9T,10T,11T,13T,17T,19T InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZIOZYRSDNLNNNJ-LJWAINRCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.29585349 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H32O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)OO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [3H]/C(=C(\[3H])/CC([3H])(/C(=C\C(=C(\[3H])/C/C(=C(/[3H])\CCCC(=O)O)/[3H])\[3H])/[3H])OO)/CCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.29585349 24 1 0 1 4 4 0 8 1 -1