11146 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 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 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 1 1 1 1 1 1 1 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 5 6 7 7 7 7 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 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 57 57 57 58 58 58 59 59 59 62 62 63 63 55 56 60 62 61 63 56 60 61 8 13 64 65 14 66 67 11 15 68 69 12 16 70 71 17 72 73 18 74 75 19 76 77 20 78 79 21 80 81 22 82 83 23 84 85 24 86 87 25 88 89 26 90 91 27 92 93 28 94 95 29 96 97 30 98 99 31 100 101 32 102 103 33 104 105 34 106 107 35 108 109 36 110 111 37 112 113 38 114 115 39 116 117 40 118 119 41 120 121 42 122 123 43 124 125 44 126 127 45 128 129 46 130 131 47 132 133 48 134 135 49 136 137 50 138 139 53 140 141 54 142 143 51 144 145 52 146 147 56 148 149 57 150 151 58 152 153 59 154 155 60 156 157 61 158 159 62 63 160 161 162 163 164 165 166 167 168 169 170 171 172 173 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 20.1865 17.5885 18.4545 21.0526 16.7224 19.3205 27.9808 28.8468 9.7942 14.9904 8.9282 14.1244 27.1147 29.7128 10.6603 14.9904 8.0622 14.1244 26.2487 30.5788 11.5263 15.8564 7.1962 13.2583 25.3827 31.4449 12.3923 15.8564 6.3301 13.2583 24.5167 32.3109 13.2583 16.7224 5.4641 12.3923 23.6506 33.1769 14.1244 16.7224 4.5981 12.3923 22.7846 34.0429 14.9904 17.5885 3.732 11.5263 21.9186 34.909 2.866 11.5263 15.8564 17.5885 19.3205 21.0526 35.775 2 10.6603 16.7224 18.4545 18.4545 19.3205 27.5822 28.3793 29.2453 28.4483 10.1928 9.3957 15.2024 15.601 8.5297 9.3267 13.9123 13.5138 27.5133 26.7162 29.3143 30.1113 10.2617 11.0588 14.7783 14.3798 8.4607 7.6636 14.3364 14.7349 25.8502 26.6472 30.9774 30.1803 11.9248 11.1278 16.0685 16.467 6.7976 7.5947 13.0463 12.6477 25.7812 24.9842 31.0463 31.8434 11.9938 12.7908 15.6444 15.2458 6.7287 5.9316 13.4704 13.8689 24.1181 24.9152 32.7094 31.9124 13.6569 12.8598 16.9345 17.333 5.0656 5.8626 12.1803 11.7817 24.0492 23.2521 32.7784 33.5754 13.7258 14.5229 16.5104 16.1119 4.9966 4.1996 12.6044 13.0029 22.3861 23.1831 34.4415 33.6444 15.3889 14.5919 17.8005 18.199 3.3335 4.1306 11.3142 10.9157 22.3171 21.5201 34.5104 35.3075 3.2646 2.4675 11.7383 12.1369 15.4579 16.2549 17.3764 16.9779 19.8574 36.085 36.3119 35.465 1.69 1.4631 2.31 10.3503 10.1233 10.9703 18.853 18.056 19.5326 19.9311 7.25 6.75 5.25 5.75 8.25 3.75 6.75 7.25 7.25 -1.75 6.75 -2.25 7.25 6.75 6.75 -0.75 7.25 -3.25 6.75 7.25 7.25 -0.25 6.75 -3.75 7.25 6.75 6.75 0.75 7.25 -4.75 6.75 7.25 7.25 1.25 6.75 -5.25 7.25 6.75 6.75 2.25 7.25 -6.25 6.75 7.25 7.25 2.75 6.75 -6.75 7.25 6.75 7.25 -7.75 6.75 3.75 6.75 6.75 7.25 6.75 -8.25 7.25 4.25 7.25 5.75 6.275 6.275 7.725 7.725 7.725 7.725 -2.3326 -1.6423 6.275 6.275 -1.6674 -2.3577 7.725 7.725 6.275 6.275 6.275 6.275 -0.1674 -0.8577 7.725 7.725 -3.8326 -3.1423 6.275 6.275 7.725 7.725 7.725 7.725 -0.8326 -0.1423 6.275 6.275 -3.1674 -3.8577 7.725 7.725 6.275 6.275 6.275 6.275 1.3326 0.6423 7.725 7.725 -5.3326 -4.6423 6.275 6.275 7.725 7.725 7.725 7.725 0.6674 1.3577 6.275 6.275 -4.6674 -5.3577 7.725 7.725 6.275 6.275 6.275 6.275 2.8326 2.1423 7.725 7.725 -6.8326 -6.1423 6.275 6.275 7.725 7.725 7.725 7.725 2.1674 2.8577 6.275 6.275 -6.1674 -6.8577 7.725 7.725 6.275 6.275 7.725 7.725 -8.3326 -7.6423 6.275 6.275 4.3326 3.6423 6.44 6.7131 7.56 7.7869 7.2869 6.44 6.2131 -7.7131 -8.56 -8.7869 7.725 7.725 5.1674 5.8577 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 886 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 56 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3800000000000000000000000000000000000000000000000000000000000000001A00000000000814A0800202080000040008000090080000000000000000000100000001001200000002000005000002000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(octadecanoyloxy)propyl octadecanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 octadecanoic acid 2,3-bis(1-oxooctadecoxy)propyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(octadecanoyloxy)propyl octadecanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(octadecanoyloxy)propyl octadecanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,3-di(octadecanoyloxy)propyl octadecanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 stearic acid 2,3-distearoyloxypropyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DCXXMTOCNZCJGO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 25.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 890.83024122 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C57H110O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 891.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 78.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 890.83024122 63 0 0 0 0 0 0 0 1 -1