11177 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 99 100 101 102 103 104 105 106 107 108 109 110 111 12 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 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 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 41 40 41 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 22 66 67 23 68 69 24 70 71 25 72 73 26 74 75 27 76 77 28 78 79 29 80 81 30 82 83 31 84 85 32 86 87 33 88 89 34 90 91 35 92 93 36 94 95 37 96 97 38 98 99 39 100 101 40 102 103 41 104 105 106 107 108 109 110 111 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 18.4545 19.3205 17.5885 20.1865 16.7224 27.9808 8.9282 27.1147 9.7942 28.8468 8.0622 26.2487 10.6603 29.7128 7.1962 25.3827 11.5263 30.5788 6.3301 24.5167 12.3923 31.4449 5.4641 23.6506 13.2583 32.3109 4.5981 22.7846 14.1244 33.1769 3.732 21.9186 14.9904 34.0429 2.866 21.0526 15.8564 34.909 2 20.1865 16.7224 28.3793 27.5822 9.3267 8.5297 26.7162 27.5133 9.3957 10.1928 28.4483 29.2453 7.6636 8.4607 26.6472 25.8502 11.0588 10.2617 30.1113 29.3143 7.5947 6.7976 24.9842 25.7812 11.1278 11.9248 30.1803 30.9774 5.9316 6.7287 24.9152 24.1181 12.7908 11.9938 31.8434 31.0463 5.8626 5.0656 23.2521 24.0492 12.8598 13.6569 31.9124 32.7094 4.1996 4.9966 23.1831 22.3861 14.5229 13.7258 33.5754 32.7784 4.1306 3.3335 21.5201 22.3171 14.5919 15.3889 33.6444 34.4415 2.4675 3.2646 21.4511 20.654 16.2549 15.4579 35.219 35.4459 34.599 2.31 1.4631 1.69 0.25 0.75 0.75 -0.75 -0.75 0.75 0.75 0.25 0.25 0.25 0.25 0.75 0.75 0.75 0.75 0.25 0.25 0.25 0.25 0.75 0.75 0.75 0.75 0.25 0.25 0.25 0.25 0.75 0.75 0.75 0.75 0.25 0.25 0.25 0.25 0.75 0.75 0.75 0.75 0.25 0.25 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 1.225 1.225 1.225 1.225 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 -0.2249 1.225 1.225 1.225 1.225 0.2131 1.06 1.2869 1.2869 1.06 0.2131 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 196 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 30 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3800000020000000000000000000000000000000000000000000000000000000001A0000000000080080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;octadecanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;octadecanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;octadecanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;octadecanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;octadecanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 magnesium;stearate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C18H36O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HQKMJHAJHXVSDF-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 590.5124524 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H70MgO4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 591.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Mg+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 2021.10.14 590.5124524 41 0 0 0 0 0 0 0 3 -1