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208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 18.4545 20.1865 16.7224 18.4545 19.9545 21.0526 15.8564 16.9545 18.4545 18.9545 19.3205 17.5885 17.9545 18.9545 27.9808 8.9282 17.9545 18.4545 28.8468 8.0622 18.4545 18.4545 27.1147 9.7942 18.4545 18.9545 29.7128 7.1962 17.9545 18.9545 26.2487 10.6603 17.9545 18.4545 25.3827 11.5263 18.4545 18.4545 30.5788 6.3301 18.4545 18.9545 24.5167 12.3923 17.9545 18.9545 31.4449 5.4641 17.9545 18.4545 23.6506 13.2583 18.4545 18.4545 32.3109 4.5981 18.4545 18.9545 22.7846 14.1244 17.9545 18.9545 33.1769 3.732 17.9545 18.4545 21.9186 14.9904 18.4545 18.4545 34.0429 2.866 18.4545 18.9545 21.0526 15.8564 17.9545 18.9545 17.4545 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 19.4294 19.4294 28.3793 27.5822 8.5297 9.3267 17.4795 17.4795 17.9795 17.9795 28.4483 29.2453 8.4607 7.6636 18.9294 18.9294 17.9795 17.9795 26.7162 27.5133 10.1928 9.3957 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-0.9749 13.3889 12.5919 -4.7976 -5.5947 -0.4749 -0.4749 0.4749 0.4749 4.7976 5.5947 -13.4579 -14.2549 -0.4749 -0.4749 0.4749 0.4749 13.4579 14.2549 -4.7287 -3.9316 0.9749 0.9749 -0.9749 -0.9749 4.7287 3.9316 -15.121 -14.3239 0.9749 0.9749 -0.9749 -0.9749 15.121 14.3239 -3.0656 -3.8626 -0.4749 -0.4749 0.4749 0.4749 3.0656 3.8626 -15.0515 -0.31 -0.62 15.0515 -16.7645 -16.9914 -16.1445 -14.9685 -15.5885 -16.2085 -0.0369 0.81 1.0369 -1 -1.62 -1 0.0369 -0.81 -1.0369 1 1.62 1 16.7645 16.9914 16.1445 14.9685 15.5885 16.2085 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1230 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 72 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3C00000000000000000000000000000000000000000000000000000000000000001A00000000000F00A0800202080000040008000090080000000000000000000100000000001200000002000005000000000188C8E08C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecanoyloxymethyl)propyl] 16-methylheptadecanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 16-methylheptadecanoic acid [3-(16-methyl-1-oxoheptadecoxy)-2,2-bis[(16-methyl-1-oxoheptadecoxy)methyl]propyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecanoyloxymethyl)propyl] 16-methylheptadecanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecanoyloxymethyl)propyl] 16-methylheptadecanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecanoyloxymethyl)propyl] 16-methylheptadecanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 16-methylheptadecanoic acid [3-(16-methylheptadecanoyloxy)-2,2-bis(16-methylheptadecanoyloxymethyl)propyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C77H148O8/c1-69(2)57-49-41-33-25-17-9-13-21-29-37-45-53-61-73(78)82-65-77(66-83-74(79)62-54-46-38-30-22-14-10-18-26-34-42-50-58-70(3)4,67-84-75(80)63-55-47-39-31-23-15-11-19-27-35-43-51-59-71(5)6)68-85-76(81)64-56-48-40-32-24-16-12-20-28-36-44-52-60-72(7)8/h69-72H,9-68H2,1-8H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LPGFSDGXTDNTCB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 32.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1201.11742167 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C77H148O8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1202.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)CCCCCCCCCCCCCCC(=O)OCC(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 CC(C)CCCCCCCCCCCCCCC(=O)OCC(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 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1201.11742167 85 0 0 0 0 0 0 0 1 -1