56842296 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 82 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 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 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 -1 3 -1 2 3 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 22 23 23 23 23 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 38 39 40 40 40 41 41 41 30 31 30 31 8 10 42 43 9 11 44 45 12 46 47 13 48 49 14 50 51 15 52 53 16 54 55 17 56 57 18 58 59 19 60 61 20 62 63 21 64 65 30 66 67 31 68 69 24 70 25 71 26 28 72 73 27 29 74 75 32 76 33 77 34 78 79 35 80 81 36 82 83 37 84 85 38 86 87 39 88 89 40 90 91 41 92 93 38 94 39 95 96 97 98 99 100 101 102 103 1 1 2 2 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 1 1 1 1 1 1 2 1 2 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 1 2 1 1 1 1 1 1 1 1 1 20 16 70 24 32 76 1 1 21 17 71 25 33 77 1 1 36 28 94 38 32 96 1 1 37 29 95 39 33 97 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 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 12.9292 12.0632 13.7953 11.1972 14.6613 7.7331 18.1254 6.8671 18.9914 8.5991 17.2594 6.001 19.8574 9.4651 16.3933 5.135 20.7235 10.3312 15.5273 4.269 21.5895 3.403 22.4555 3.403 22.4555 4.269 21.5895 3.403 22.4555 11.1972 14.6613 3.403 22.4555 4.269 21.5895 2.5369 23.3215 2.5369 23.3215 5.135 20.7235 7.3346 8.1316 17.7269 18.5239 7.2656 6.4685 19.3899 18.5929 8.9976 8.2006 17.6579 16.8608 5.6025 6.3996 19.4589 20.256 9.0666 9.8637 15.9948 16.7919 5.5335 4.7365 21.122 20.3249 10.7297 9.9326 15.9258 15.1288 4.269 21.5895 3.1909 2.7924 23.0661 22.6676 2.866 22.9925 4.481 4.8796 20.9789 21.3774 3.615 4.0135 21.8449 22.2435 4.0135 3.615 22.2435 21.8449 4.0569 3.6584 22.2001 21.8015 2 23.8585 2 23.8585 5.445 5.672 4.825 21.0335 20.1865 20.4135 -2.75 -2.25 -2.25 -3.75 -3.75 -2.75 -2.75 -2.25 -2.25 -2.25 -2.25 -2.75 -2.75 -2.75 -2.75 -2.25 -2.25 -2.25 -2.25 -2.75 -2.75 1.75 1.75 -2.25 -2.25 2.25 2.25 0.75 0.75 -2.75 -2.75 -1.25 -1.25 3.25 3.25 0.25 0.25 -0.75 -0.75 3.75 3.75 -3.225 -3.225 -3.225 -3.225 -1.775 -1.775 -1.775 -1.775 -1.775 -1.775 -1.775 -1.775 -3.225 -3.225 -3.225 -3.225 -3.225 -3.225 -3.225 -3.225 -1.775 -1.775 -1.775 -1.775 -1.775 -1.775 -1.775 -1.775 -3.37 -3.37 2.3326 1.6423 1.6423 2.3326 -2.56 -2.56 1.6674 2.3577 2.3577 1.6674 0.1674 0.8577 0.8577 0.1674 -1.3577 -0.6674 -0.6674 -1.3577 3.8326 3.1423 3.1423 3.8326 0.56 0.56 -1.06 -1.06 3.2131 4.06 4.2869 4.2869 4.06 3.2131 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 261 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3800000000000000000040000000000000000000000000000000000000000000001A00000000000800808000020800000000880020D2080000000020000008080100000800001200010000000004800008000388C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 plumbous;(9Z,12Z)-octadeca-9,12-dienoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 lead(2+);(9Z,12Z)-octadeca-9,12-dienoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 lead(2+);(9<I>Z</I>,12<I>Z</I>)-octadeca-9,12-dienoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 lead(2+);(9Z,12Z)-octadeca-9,12-dienoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 lead(2+);(9Z,12Z)-octadeca-9,12-dienoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 plumbous;(9Z,12Z)-octadeca-9,12-dienoate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C18H32O2.Pb/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*7-6-,10-9-; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DGTMIDXVFLADCI-GRVYQHKQSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 766.44146 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H62O4Pb Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 766 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CCCCCCCCC(=O)[O-].CCCCCC=CCC=CCCCCCCCC(=O)[O-].[Pb+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Pb+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 766.44146 41 0 0 0 4 4 0 0 3 -1