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155 58 156 157 59 158 159 60 160 161 61 62 162 63 64 163 65 66 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 20.1865 16.7224 18.4545 21.0526 15.8564 16.9545 18.4545 18.9545 19.3205 17.5885 17.9545 18.4545 27.9808 8.9282 17.9545 27.1147 9.7942 18.4545 28.8468 8.0622 18.4545 26.2487 10.6603 17.9545 29.7128 7.1962 17.9545 25.3827 11.5263 18.4545 30.5788 6.3301 18.4545 24.5167 12.3923 17.9545 23.6506 13.2583 18.4545 31.4449 5.4641 17.9545 22.7846 14.1244 17.9545 32.3109 4.5981 18.4545 21.9186 14.9904 18.4545 33.1769 3.732 17.9545 21.0526 15.8564 17.9545 34.0429 2.866 18.4545 34.909 34.0429 2 2.866 17.9545 19.4545 19.4294 19.4294 19.719 18.922 17.1899 17.987 17.4795 17.4795 17.9175 18.1445 18.9914 28.3793 27.5822 8.5297 9.3267 17.4795 17.4795 26.7162 27.5133 10.1928 9.3957 18.9294 18.9294 28.4483 29.2453 8.4607 7.6636 18.9294 18.9294 26.6472 25.8502 10.2617 11.0588 17.4795 17.4795 30.1113 29.3143 6.7976 7.5947 17.4795 17.4795 24.9842 25.7812 11.9248 11.1278 18.9294 18.9294 30.1803 30.9774 6.7287 5.9316 18.9294 18.9294 24.9152 24.1181 11.9938 12.7908 17.4795 17.4795 23.2521 24.0492 13.6569 12.8598 18.9294 18.9294 31.8434 31.0463 5.0656 5.8626 17.4795 17.4795 23.1831 22.3861 13.7258 14.5229 17.4795 17.4795 31.9124 32.7094 4.9966 4.1996 18.9294 18.9294 21.5201 22.3171 15.3889 14.5919 18.9294 18.9294 33.5754 32.7784 3.3335 4.1306 17.4795 17.4795 33.506 2.866 18.7645 35.219 35.4459 34.599 33.4229 34.0429 34.6629 1.69 1.4631 2.31 3.486 2.866 2.246 18.4914 17.6445 17.4175 19.4545 20.0745 19.4545 -7.3612 -7.3612 -5.6292 -5.8612 -8.8612 -4.7631 -7.3612 -8.2272 -6.8612 -7.8612 -6.4952 -9.0933 -6.8612 -7.8612 2.1651 -7.3612 -7.3612 1.299 -7.3612 -7.3612 3.0311 -6.8612 -7.8612 0.433 -6.8612 -7.8612 3.8971 -7.3612 -7.3612 -0.433 -7.3612 -7.3612 4.7631 -6.8612 -7.8612 -1.299 -7.3612 -7.3612 -2.1651 -6.8612 -7.8612 5.6292 -6.8612 -7.8612 -3.0311 -7.3612 -7.3612 6.4952 -7.3612 -7.3612 -3.8971 -6.8612 -7.8612 7.3612 -6.8612 -7.8612 -4.7631 -7.3612 -7.3612 8.2272 -6.8612 -8.3612 -7.8612 -6.3612 9.0933 8.2272 -8.6258 -7.8287 -6.3863 -6.3863 -8.3362 -8.3362 -6.0967 -6.8937 -8.7833 -9.6302 -9.4033 -6.3863 -6.3863 -8.3362 -8.3362 2.5636 1.7665 -7.8362 -7.8362 -6.8863 -6.8863 0.9005 1.6976 -7.8362 -7.8362 -6.8863 -6.8863 2.6326 3.4296 -6.3863 -6.3863 -8.3362 -8.3362 0.8315 0.0345 -6.3863 -6.3863 -8.3362 -8.3362 4.2956 3.4986 -7.8362 -7.8362 -6.8863 -6.8863 -0.8315 -0.0345 -7.8362 -7.8362 -6.8863 -6.8863 4.3646 5.1617 -6.3863 -6.3863 -8.3362 -8.3362 -0.9005 -1.6976 -7.8362 -7.8362 -6.8863 -6.8863 -2.5636 -1.7665 -6.3863 -6.3863 -8.3362 -8.3362 6.0277 5.2306 -6.3863 -6.3863 -8.3362 -8.3362 -2.6326 -3.4296 -7.8362 -7.8362 -6.8863 -6.8863 6.0967 6.8937 -7.8362 -7.8362 -6.8863 -6.8863 -4.2956 -3.4986 -6.3863 -6.3863 -8.3362 -8.3362 7.7597 6.9627 -7.6712 -7.9812 8.7642 -7.3982 -6.5512 -6.3243 -8.3612 -8.9812 -8.3612 -7.3243 -8.1712 -8.3982 -6.3612 -5.7412 -6.3612 9.4033 9.6302 8.7833 7.6072 8.2272 8.8472 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 925 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 55 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3800000000000000000000000000000000000000000000000000000000000000001A00000000000F00A0800202080000040008000090080000000000000000000100000000001200000002000005000000000188C8E08D00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-bis(16-methylheptadecanoyloxymethyl)butyl 16-methylheptadecanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 16-methylheptadecanoic acid 2,2-bis[(16-methyl-1-oxoheptadecoxy)methyl]butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-bis(16-methylheptadecanoyloxymethyl)butyl 16-methylheptadecanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-bis(16-methylheptadecanoyloxymethyl)butyl 16-methylheptadecanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,2-bis(16-methylheptadecanoyloxymethyl)butyl 16-methylheptadecanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 16-methylheptadecanoic acid 2,2-bis(16-methylheptadecanoyloxymethyl)butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C60H116O6/c1-8-60(51-64-57(61)48-42-36-30-24-18-12-9-15-21-27-33-39-45-54(2)3,52-65-58(62)49-43-37-31-25-19-13-10-16-22-28-34-40-46-55(4)5)53-66-59(63)50-44-38-32-26-20-14-11-17-23-29-35-41-47-56(6)7/h54-56H,8-53H2,1-7H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RKJGFHYCZPZJPE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 25.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 932.87719142 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C60H116O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 933.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C 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 2021.10.14 932.87719142 66 0 0 0 0 0 0 0 1 -1