57349757 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 13 8 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 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 1 1 1 1 1 1 1 1 1 1 2 -1 3 -1 4 -1 1 4 2 3 4 5 6 7 8 8 8 8 9 9 9 9 10 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 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 48 49 47 48 49 11 14 50 51 12 15 52 53 13 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 42 106 107 43 108 109 44 110 111 45 112 113 46 114 115 47 116 117 48 118 119 49 120 121 122 123 124 125 126 127 128 129 130 1 1 1 2 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 6.0806 0 0 0 0.866 0.866 0.866 6.9282 6.9282 6.9282 6.0622 6.0622 6.0622 7.7942 7.7942 7.7942 5.1962 5.1962 5.1962 8.6602 8.6602 8.6603 4.3301 4.3301 4.3301 9.5263 9.5263 9.5263 3.4641 3.4641 3.4641 10.3923 10.3923 10.3923 2.5981 2.5981 2.5981 11.2583 11.2583 11.2583 1.732 1.732 1.732 12.1244 12.1244 12.1244 0.866 0.866 0.866 7.3267 6.5297 7.3267 6.5297 7.3267 6.5297 5.6636 6.4607 5.6636 6.4607 5.6636 6.4607 7.3957 8.1928 7.3957 8.1928 7.3957 8.1928 5.5947 4.7976 5.5947 4.7976 5.5947 4.7976 9.0588 8.2617 9.0588 8.2617 9.0588 8.2617 3.9316 4.7286 3.9316 4.7287 3.9316 4.7287 9.1278 9.9248 9.1278 9.9248 9.1278 9.9248 3.8626 3.0656 3.8626 3.0656 3.8626 3.0656 10.7908 9.9938 10.7908 9.9938 10.7908 9.9938 2.1996 2.9966 2.1996 2.9966 2.1996 2.9966 10.8598 11.6569 10.8598 11.6569 10.8598 11.6569 2.1306 1.3335 2.1306 1.3335 2.1306 1.3335 12.4344 12.6613 11.8144 12.4344 12.6613 11.8144 12.4344 12.6613 11.8144 0 4 8.0369 12.0739 2.5 6.5369 10.5739 4 8.0369 12.0739 3.5 7.5369 11.5739 3.5 7.5369 11.5739 4 8.0369 12.0739 4 8.0369 12.0739 3.5 7.5369 11.5739 3.5 7.5369 11.5739 4 8.0369 12.0739 4 8.0369 12.0739 3.5 7.5369 11.5739 3.5 7.5369 11.5739 4 8.0369 12.0739 4 8.0369 12.0739 3.5 7.5369 11.5739 4.475 4.475 8.5119 8.5119 12.5488 12.5488 3.025 3.025 7.062 7.062 11.0989 11.0989 3.025 3.025 7.062 7.062 11.0989 11.0989 4.475 4.475 8.5119 8.5119 12.5488 12.5488 4.475 4.475 8.5119 8.5119 12.5488 12.5488 3.025 3.025 7.062 7.062 11.0989 11.0989 3.025 3.025 7.062 7.062 11.0989 11.0989 4.475 4.475 8.5119 8.5119 12.5488 12.5488 4.475 4.475 8.5119 8.5119 12.5488 12.5488 3.025 3.025 7.062 7.062 11.0989 11.0989 3.025 3.025 7.062 7.062 11.0989 11.0989 4.475 4.475 8.5119 8.5119 12.5488 12.5488 3.4631 4.31 4.5369 7.5 8.3469 8.5739 11.5369 12.3839 12.6108 -3 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 149 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 33 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3800000010000000000000000000000000000000000000000000000000000000001A0000000000080080800002080000000008000090080000000000000000000100000000001200000000000004000000000188C8A08000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/3C14H28O2.Al/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16;/h3*2-13H2,1H3,(H,15,16);/p-3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ALBXVZPBDNPAOJ-UHFFFAOYSA-K Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 708.5848537 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C42H81AlO6-3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 709.1 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].[Al] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCC(=O)[O-].[Al] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 708.5848537 49 0 0 0 0 0 0 0 4 -1