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9.9824 22.2599 21.8614 15.7992 16.1978 9.4368 10.2164 23.5501 23.9486 17.0204 16.6219 14.9332 15.3317 23.126 22.7274 9.0679 8.2882 16.1544 15.7558 14.0672 14.4657 24.4161 24.8146 15.2883 14.8898 7.7426 8.5222 13.2012 13.5997 23.992 23.5935 14.4223 14.0238 7.3737 6.594 12.3351 12.7337 25.2821 25.6806 6.0484 6.828 13.5563 13.1578 24.858 24.4595 11.4691 11.8676 5.6795 4.8998 26.1481 26.5467 12.6903 12.2917 4.3542 5.1338 25.724 25.3255 10.6031 11.0016 3.9853 3.2056 27.0142 27.4127 11.8242 11.4257 2.66 3.4396 26.5901 26.1915 9.737 10.1356 2.1916 1.4103 1.8084 27.9781 28.2051 27.3581 10.9676 10.3476 9.7276 -6.6734 -6.3644 -4.5856 -8.4334 -3.5856 -8.0116 -3.0856 -3.5856 -6.0856 -6.6734 -7.6244 -5.0856 -7.6244 -4.5856 -7.0335 -6.7245 -3.5856 -7.3936 -3.0856 -7.0846 -2.0856 -7.7537 -1.5856 -7.4447 -0.5856 -3.0856 -8.1138 -0.0856 -2.0856 -7.8048 0.9144 -1.5856 -8.474 1.4144 -0.5856 -0.0856 2.4144 -8.1649 0.9144 1.4144 2.9144 2.4144 -8.8341 2.9144 3.9144 3.9144 -8.525 4.4144 4.4144 -9.1942 5.4144 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Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1100 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 56 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07C3C00000000000000000000000000000120000000000000000000000000000000001A00000800000814A08002020800000600080000900800000000000000000001000000011012000000024000050000030001C8E8AC8000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(2R,3S,4R)-4-hydroxy-3-octadecanoyloxy-tetrahydrofuran-2-yl]-2-octadecanoyloxy-ethyl] octadecanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 octadecanoic acid [2-[(2R,3S,4R)-4-hydroxy-3-(1-oxooctadecoxy)-2-oxolanyl]-2-(1-oxooctadecoxy)ethyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(2<I>R</I>,3<I>S</I>,4<I>R</I>)-4-hydroxy-3-octadecanoyloxyoxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-[(2R,3S,4R)-4-hydroxy-3-octadecanoyloxyoxolan-2-yl]-2-octadecanoyloxyethyl] octadecanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-octadecanoyloxy-2-[(2R,3S,4R)-3-octadecanoyloxy-4-oxidanyl-oxolan-2-yl]ethyl] octadecanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 stearic acid [2-[(2R,3S,4R)-4-hydroxy-3-stearoyloxy-tetrahydrofuran-2-yl]-2-stearoyloxy-ethyl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)65-53-55(67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-59(54(61)52-66-60)68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h54-55,59-61H,4-53H2,1-3H3/t54-,55?,59+,60-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IJCWFDPJFXGQBN-BIFNRIDTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 24.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 962.85137059 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C60H114O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 963.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCC(=O)OCC(C1C(C(CO1)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCCCCCCCCCCCCCC(=O)OCC([C@@H]1[C@H]([C@@H](CO1)O)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 108 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 962.85137059 68 4 3 1 0 0 0 0 1 -1