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-0.0269 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 15 18 19 19 20 20 21 21 22 22 23 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 35 36 37 38 39 39 40 41 41 42 47 47 48 48 49 50 51 51 52 52 53 53 54 54 55 55 56 56 57 58 59 60 61 62 63 64 64 65 66 66 67 67 68 69 70 71 72 72 73 74 75 76 77 83 83 84 84 85 85 86 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 107 107 108 109 110 115 117 117 118 118 123 123 124 124 129 130 131 132 133 134 135 136 141 142 143 144 147 148 149 150 25 26 46 23 29 24 30 23 31 24 32 24 35 39 36 40 33 41 34 42 33 37 34 38 35 37 36 38 47 48 51 52 49 50 40 53 54 42 55 56 49 59 50 60 57 58 57 61 58 62 61 63 62 63 59 64 60 65 66 67 68 69 70 71 72 65 73 74 68 70 69 71 73 74 75 76 75 76 77 78 77 78 78 87 88 89 90 91 92 93 94 95 96 97 98 100 99 102 101 103 103 104 104 105 105 106 106 108 109 110 115 116 116 129 130 131 132 133 134 135 136 141 142 143 144 147 148 149 150 145 145 146 146 155 155 156 156 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8090 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 64 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3C00000000000000000000001830000183060C103060C1830608000000015400001A00000000000E04A09802320EC0000400880220D208000208002020000888010608880C27368C311A823820A5E01508A807C8E8FC8FC0000308001000008000061000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[(3,5-didodecoxyphenyl)methyl] 73,74,75,76-tetrakis(4-tert-butylphenyl)-4,65-dioxo-3,66-dioxaheptatriacontacyclo[76.2.2.268,71.114,17.138,45.05,33.06,33.06,37.07,39.08,31.09,41.010,30.011,27.012,42.013,26.015,43.016,46.018,22.019,47.020,50.021,53.023,55.025,56.028,57.029,59.032,60.034,61.035,51.036,49.040,44.052,62.054,63.058,63.058,64.072,77.024,86.048,85]hexaoctaconta-1(81),7(39),8,10,12,14(86),15,17,19,21,23,25(56),26,28(57),29,31,34,36(49),37,40,42,44,46,48(85),50,52,54,59,61,68(84),69,71(83),72(77),73,75,78(82),79-heptatriacontaene-5,64-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 73,74,75,76-tetrakis(4-tert-butylphenyl)-4,65-dioxo-3,66-dioxaheptatriacontacyclo[76.2.2.268,71.114,17.138,45.05,33.06,33.06,37.07,39.08,31.09,41.010,30.011,27.012,42.013,26.015,43.016,46.018,22.019,47.020,50.021,53.023,55.025,56.028,57.029,59.032,60.034,61.035,51.036,49.040,44.052,62.054,63.058,63.058,64.072,77.024,86.048,85]hexaoctaconta-1(81),7(39),8,10,12,14(86),15,17,19,21,23,25(56),26,28(57),29,31,34,36(49),37,40,42,44,46,48(85),50,52,54,59,61,68(84),69,71(83),72(77),73,75,78(82),79-heptatriacontaene-5,64-dicarboxylic acid bis[(3,5-didodecoxyphenyl)methyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[(3,5-didodecoxyphenyl)methyl] 73,74,75,76-tetrakis(4-<I>tert</I>-butylphenyl)-4,65-dioxo-3,66-dioxaheptatriacontacyclo[76.2.2.2<SUP>68,71</SUP>.1<SUP>14,17</SUP>.1<SUP>38,45</SUP>.0<SUP>5,33</SUP>.0<SUP>6,33</SUP>.0<SUP>6,37</SUP>.0<SUP>7,39</SUP>.0<SUP>8,31</SUP>.0<SUP>9,41</SUP>.0<SUP>10,30</SUP>.0<SUP>11,27</SUP>.0<SUP>12,42</SUP>.0<SUP>13,26</SUP>.0<SUP>15,43</SUP>.0<SUP>16,46</SUP>.0<SUP>18,22</SUP>.0<SUP>19,47</SUP>.0<SUP>20,50</SUP>.0<SUP>21,53</SUP>.0<SUP>23,55</SUP>.0<SUP>25,56</SUP>.0<SUP>28,57</SUP>.0<SUP>29,59</SUP>.0<SUP>32,60</SUP>.0<SUP>34,61</SUP>.0<SUP>35,51</SUP>.0<SUP>36,49</SUP>.0<SUP>40,44</SUP>.0<SUP>52,62</SUP>.0<SUP>54,63</SUP>.0<SUP>58,63</SUP>.0<SUP>58,64</SUP>.0<SUP>72,77</SUP>.0<SUP>24,86</SUP>.0<SUP>48,85</SUP>]hexaoctaconta-1(81),7(39),8,10,12,14(86),15,17,19,21,23,25(56),26,28(57),29,31,34,36(49),37,40,42,44,46,48(85),50,52,54,59,61,68(84),69,71(83),72(77),73,75,78(82),79-heptatriacontaene-5,64-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[(3,5-didodecoxyphenyl)methyl] 73,74,75,76-tetrakis(4-tert-butylphenyl)-4,65-dioxo-3,66-dioxaheptatriacontacyclo[76.2.2.268,71.114,17.138,45.05,33.06,33.06,37.07,39.08,31.09,41.010,30.011,27.012,42.013,26.015,43.016,46.018,22.019,47.020,50.021,53.023,55.025,56.028,57.029,59.032,60.034,61.035,51.036,49.040,44.052,62.054,63.058,63.058,64.072,77.024,86.048,85]hexaoctaconta-1(81),7(39),8,10,12,14(86),15,17,19,21,23,25(56),26,28(57),29,31,34,36(49),37,40,42,44,46,48(85),50,52,54,59,61,68(84),69,71(83),72(77),73,75,78(82),79-heptatriacontaene-5,64-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis[(3,5-didodecoxyphenyl)methyl] 73,74,75,76-tetrakis(4-tert-butylphenyl)-4,65-bis(oxidanylidene)-3,66-dioxaheptatriacontacyclo[76.2.2.268,71.114,17.138,45.05,33.06,33.06,37.07,39.08,31.09,41.010,30.011,27.012,42.013,26.015,43.016,46.018,22.019,47.020,50.021,53.023,55.025,56.028,57.029,59.032,60.034,61.035,51.036,49.040,44.052,62.054,63.058,63.058,64.072,77.024,86.048,85]hexaoctaconta-1(81),7(39),8,10,12,14(86),15,17,19,21,23,25(56),26,28(57),29,31,34,36(49),37,40,42,44,46,48(85),50,52,54,59,61,68(84),69,71(83),72(77),73,75,78(82),79-heptatriacontaene-5,64-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 73,74,75,76-tetrakis(4-tert-butylphenyl)-4,65-diketo-3,66-dioxaheptatriacontacyclo[76.2.2.268,71.114,17.138,45.05,33.06,33.06,37.07,39.08,31.09,41.010,30.011,27.012,42.013,26.015,43.016,46.018,22.019,47.020,50.021,53.023,55.025,56.028,57.029,59.032,60.034,61.035,51.036,49.040,44.052,62.054,63.058,63.058,64.072,77.024,86.048,85]hexaoctaconta-1(81),7(39),8,10,12,14(86),15,17,19,21,23,25(56),26,28(57),29,31,34,36(49),37,40,42,44,46,48(85),50,52,54,59,61,68(84),69,71(83),72(77),73,75,78(82),79-heptatriacontaene-5,64-dicarboxylic acid bis(3,5-dilauryloxybenzyl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C188H174O12/c1-17-21-25-29-33-37-41-45-49-53-81-193-109-85-97(86-110(89-109)194-82-54-50-46-42-38-34-30-26-22-18-2)93-199-177(191)187-175(189)197-91-95-57-61-99(62-58-95)113-114(116(102-67-75-106(76-68-102)180(8,9)10)118(104-71-79-108(80-72-104)182(14,15)16)117(103-69-77-107(78-70-103)181(11,12)13)115(113)101-65-73-105(74-66-101)179(5,6)7)100-63-59-96(60-64-100)92-198-176(190)188(178(192)200-94-98-87-111(195-83-55-51-47-43-39-35-31-27-23-19-3)90-112(88-98)196-84-56-52-48-44-40-36-32-28-24-20-4)184-169-155-147-136-128-121-119-120-122-127(121)140(147)148-137-129(122)126-131-124(120)133-132-123(119)130-125(128)134-141-149-138(130)143(132)153-154-144(133)139(131)150-142-135(126)146(137)158-162-152(142)164-160(150)168(154)183(187)167(153)159(149)163-151(141)161(157(169)145(134)136)171(184)165-166(174(164)186(183,187)173(163)165)172(162)185(184,188)170(158)156(148)155/h57-80,85-90H,17-56,81-84,91-94H2,1-16H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WOAXEMDZQMLUFL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 53.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2625.30724065 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C188H174O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2625 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OCC4=CC=C(C=C4)C5=C(C6=CC=C(COC(=O)C7(C89C71C4=C7C%10=C%11C%12=C%13C%10=C%10C%14=C%15C%16=C%17C22C33C%15=C%15C%18=C%14C%13=C%13C%18=C%14C%18=C%19C%20=C%21C%22=C%23C(=C%24C%21=C%21C%20=C%20C%18=C%13C%12=C%20C%12=C%21C(=C%248)C4=C%11%12)C9=C(C%17=C1C7=C%10%16)C2=C%23C1=C%22C%19=C%14C%15=C31)C(=O)OCC1=CC(=CC(=C1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)C=C6)C(=C(C(=C5C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)OCCCCCCCCCCCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCOC1=CC(=CC(=C1)COC(=O)C23C(=O)OCC4=CC=C(C=C4)C5=C(C6=CC=C(COC(=O)C7(C89C71C4=C7C%10=C%11C%12=C%13C%10=C%10C%14=C%15C%16=C%17C22C33C%15=C%15C%18=C%14C%13=C%13C%18=C%14C%18=C%19C%20=C%21C%22=C%23C(=C%24C%21=C%21C%20=C%20C%18=C%13C%12=C%20C%12=C%21C(=C%248)C4=C%11%12)C9=C(C%17=C1C7=C%10%16)C2=C%23C1=C%22C%19=C%14C%15=C31)C(=O)OCC1=CC(=CC(=C1)OCCCCCCCCCCCC)OCCCCCCCCCCCC)C=C6)C(=C(C(=C5C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)C(C)(C)C)OCCCCCCCCCCCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 142 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 2623.30053098 200 3 0 3 0 0 0 0 1 -1