16148888 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 8 8 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 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 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 32 33 34 35 35 36 36 41 42 43 43 44 44 45 45 46 46 47 48 49 49 50 50 51 51 52 52 53 54 55 56 57 58 59 60 61 61 62 62 63 63 64 64 65 66 67 68 69 70 71 72 73 75 75 75 76 76 76 77 77 77 78 78 78 79 79 80 80 81 81 82 83 83 84 37 75 38 76 39 77 40 78 37 38 39 40 11 13 15 19 12 14 16 20 13 17 23 14 18 24 37 39 38 40 16 21 22 22 27 21 28 25 29 26 30 25 26 31 33 32 34 35 36 31 42 32 41 33 43 34 44 49 50 45 46 41 47 42 48 51 52 47 53 48 54 53 55 54 56 57 58 55 60 56 59 57 59 58 60 61 62 63 64 65 66 67 68 65 69 66 70 68 69 67 70 71 72 71 72 73 74 73 74 74 79 85 86 80 87 88 89 90 91 92 93 94 81 83 82 84 82 95 96 84 97 98 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 9 11 13 15 19 3 1 10 12 14 16 20 3 1 11 9 13 17 23 3 1 12 10 14 18 24 3 1 13 9 11 37 39 3 1 14 10 12 38 40 3 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 11.1645 7.3003 7.9998 4.7066 11.2453 5.7758 8.9074 6.2066 8.8328 7.0729 9.7389 6.2068 9.7311 6.2066 7.9389 7.9389 9.7389 6.2068 8.4316 7.0889 7.0729 8.8328 10.4751 5.2968 7.0889 8.077 10.2749 5.2968 9.2364 6.1909 11.0386 4.71 10.2306 5.2888 6.1909 8.9466 10.5717 6.6016 8.8794 5.7066 5.2888 9.9229 7.7012 6.4681 11.2329 4.2579 6.6858 7.4725 11.7503 3.7953 4.2754 10.8246 11.0142 4.4894 11.8262 3.5945 5.6906 8.4962 3.5156 11.7176 9.9388 4.7986 12.7312 2.7387 8.8581 5.6651 3.0892 11.7942 12.8168 2.7112 3.7273 10.4728 2 3.6743 11.4272 8.2058 7.9718 4.2066 11.3233 9.1921 10.3704 9.6174 10.8672 10.1223 11.9701 10.8093 7.7576 8.3421 7.3521 7.9545 8.5916 4.7435 3.8966 3.6697 10.0688 9.123 11.354 10.4347 0.7041 -2.6545 2.0587 -1.9191 2.2322 -2.5215 3.5339 -2.7851 1.482 -0.5526 0.9682 -0.0526 2.0103 -1.0531 0.9474 -0.0526 -0.0734 0.9474 2.3913 -1.5941 1.4474 -0.5873 1.7134 -0.5595 2.4889 -1.7013 -0.9544 1.4542 3.0617 -2.1219 -0.2461 0.6521 2.7319 -1.6011 3.0166 -2.2554 1.4931 -1.9575 2.5343 -1.9191 2.4958 -1.9236 4.1011 -3.132 2.429 -1.6248 3.9213 -3.4296 0.5219 0.1761 2.7608 -2.3912 3.4603 -2.6403 1.5662 -0.8353 4.2285 -3.3308 2.0398 -1.9074 3.6321 -3.6406 2.0765 -1.3824 3.7664 -4.2285 1.1039 -0.7511 3.1119 -2.3977 4.0045 -3.4473 -0.5497 -3.0422 -0.2473 -3.0471 1.0591 -1.0531 -1.2287 -3.081 -1.5241 -2.1785 -2.1039 -2.7513 -0.5467 -0.298 -3.4756 -2.4423 1.0764 0.4393 1.0417 -0.7431 -0.5161 -1.3631 -0.9824 -1.8044 -2.4879 -3.2869 3 3 3 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 9 10 11 12 13 14 15 15 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 32 33 34 35 35 36 36 41 42 43 43 44 44 45 45 46 46 47 48 49 49 50 50 51 51 52 52 53 54 55 56 57 58 59 60 61 61 62 62 63 63 64 64 65 66 67 68 69 70 71 72 73 79 79 80 80 81 83 19 20 23 24 37 38 16 21 22 22 27 21 28 25 29 26 30 25 26 31 33 32 34 35 36 31 42 32 41 33 43 34 44 49 50 45 46 41 47 42 48 51 52 47 53 48 54 53 55 54 56 57 58 55 60 56 59 57 59 58 60 61 62 63 64 65 66 67 68 65 69 66 70 68 69 67 70 71 72 71 72 73 74 73 74 74 81 83 82 84 82 84 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6000 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07C3C00000000000000000000001830000102040810304081020408000000010000001A00000000000E00A09802320880000400880220D2080002000020000008880100088808263688311882300025E00108A80788C8F08FC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 4,66-dioxo-3,67-dioxapentatriacontacyclo[67.2.2.111,14.05,47.06,47.06,51.07,53.08,45.09,55.010,44.012,42.013,39.015,37.016,57.017,36.018,59.019,61.020,35.021,63.022,34.023,31.024,64.024,65.025,30.026,48.027,46.028,43.029,41.032,40.033,38.049,64.050,62.052,60.054,58.056,74]tetraheptaconta-1(72),7(53),8(45),9(55),10(44),11(74),12,14,16,18(59),19(61),20(35),21,23(31),25,27(46),28(43),29,32(40),33,36,38,41,48,50,52(60),54(58),56,62,69(73),70-hentriacontaene-5,65-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,66-dioxo-3,67-dioxapentatriacontacyclo[67.2.2.111,14.05,47.06,47.06,51.07,53.08,45.09,55.010,44.012,42.013,39.015,37.016,57.017,36.018,59.019,61.020,35.021,63.022,34.023,31.024,64.024,65.025,30.026,48.027,46.028,43.029,41.032,40.033,38.049,64.050,62.052,60.054,58.056,74]tetraheptaconta-1(72),7(53),8(45),9(55),10(44),11(74),12,14,16,18(59),19(61),20(35),21,23(31),25,27(46),28(43),29,32(40),33,36,38,41,48,50,52(60),54(58),56,62,69(73),70-hentriacontaene-5,65-dicarboxylic acid dimethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 4,66-dioxo-3,67-dioxapentatriacontacyclo[67.2.2.1<SUP>11,14</SUP>.0<SUP>5,47</SUP>.0<SUP>6,47</SUP>.0<SUP>6,51</SUP>.0<SUP>7,53</SUP>.0<SUP>8,45</SUP>.0<SUP>9,55</SUP>.0<SUP>10,44</SUP>.0<SUP>12,42</SUP>.0<SUP>13,39</SUP>.0<SUP>15,37</SUP>.0<SUP>16,57</SUP>.0<SUP>17,36</SUP>.0<SUP>18,59</SUP>.0<SUP>19,61</SUP>.0<SUP>20,35</SUP>.0<SUP>21,63</SUP>.0<SUP>22,34</SUP>.0<SUP>23,31</SUP>.0<SUP>24,64</SUP>.0<SUP>24,65</SUP>.0<SUP>25,30</SUP>.0<SUP>26,48</SUP>.0<SUP>27,46</SUP>.0<SUP>28,43</SUP>.0<SUP>29,41</SUP>.0<SUP>32,40</SUP>.0<SUP>33,38</SUP>.0<SUP>49,64</SUP>.0<SUP>50,62</SUP>.0<SUP>52,60</SUP>.0<SUP>54,58</SUP>.0<SUP>56,74</SUP>]tetraheptaconta-1(72),7(53),8(45),9(55),10(44),11(74),12,14,16,18(59),19(61),20(35),21,23(31),25,27(46),28(43),29,32(40),33,36,38,41,48,50,52(60),54(58),56,62,69(73),70-hentriacontaene-5,65-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 4,66-dioxo-3,67-dioxapentatriacontacyclo[67.2.2.111,14.05,47.06,47.06,51.07,53.08,45.09,55.010,44.012,42.013,39.015,37.016,57.017,36.018,59.019,61.020,35.021,63.022,34.023,31.024,64.024,65.025,30.026,48.027,46.028,43.029,41.032,40.033,38.049,64.050,62.052,60.054,58.056,74]tetraheptaconta-1(72),7(53),8(45),9(55),10(44),11(74),12,14,16,18(59),19(61),20(35),21,23(31),25,27(46),28(43),29,32(40),33,36,38,41,48,50,52(60),54(58),56,62,69(73),70-hentriacontaene-5,65-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 dimethyl 4,66-bis(oxidanylidene)-3,67-dioxapentatriacontacyclo[67.2.2.111,14.05,47.06,47.06,51.07,53.08,45.09,55.010,44.012,42.013,39.015,37.016,57.017,36.018,59.019,61.020,35.021,63.022,34.023,31.024,64.024,65.025,30.026,48.027,46.028,43.029,41.032,40.033,38.049,64.050,62.052,60.054,58.056,74]tetraheptaconta-1(72),7(53),8(45),9(55),10(44),11(74),12,14,16,18(59),19(61),20(35),21,23(31),25,27(46),28(43),29,32(40),33,36,38,41,48,50,52(60),54(58),56,62,69(73),70-hentriacontaene-5,65-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,66-diketo-3,67-dioxapentatriacontacyclo[67.2.2.111,14.05,47.06,47.06,51.07,53.08,45.09,55.010,44.012,42.013,39.015,37.016,57.017,36.018,59.019,61.020,35.021,63.022,34.023,31.024,64.024,65.025,30.026,48.027,46.028,43.029,41.032,40.033,38.049,64.050,62.052,60.054,58.056,74]tetraheptaconta-1(72),7(53),8(45),9(55),10(44),11(74),12,14,16,18(59),19(61),20(35),21,23(31),25,27(46),28(43),29,32(40),33,36,38,41,48,50,52(60),54(58),56,62,69(73),70-hentriacontaene-5,65-dicarboxylic acid dimethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C76H14O8/c1-81-67(77)75-69(79)83-7-9-3-5-10(6-4-9)8-84-70(80)76(68(78)82-2)72-60-48-40-32-24-16-11-12-14-17-21-15(12)23-19-13(11)18-22(16)34(40)42-36-25(18)29-27(19)37-31(23)39-33(21)41-35-26(17)30-28(20(14)24)38(32)52(60)54-44(30)45(35)55-58(64(54)72)65-66-57-56(62(50(42)48)74(66,72)76)46(36)43(29)53-51(37)59-47(39)49(41)61(55)73(65,75)71(59,75)63(53)57/h3-6H,7-8H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FUKGNSVUPBMXOJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 14.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1054.06886740 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C76H14O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1054.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C12C(=O)OCC3=CC=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11=C%12C4=C4C%13=C%14C11C4=C9C7=C4C12C1=C2C4=C5C4=C5C2=C2C7=C5C5=C9C4=C6C4=C8C%10=C6C4=C9C4=C5C5=C7C7=C8C5=C5C4=C6C%11=C5C4=C8C(=C5C7=C2C1=C5%14)C%13=C4%12)C(=O)OC)C=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C12C(=O)OCC3=CC=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11=C%12C4=C4C%13=C%14C11C4=C9C7=C4C12C1=C2C4=C5C4=C5C2=C2C7=C5C5=C9C4=C6C4=C8C%10=C6C4=C9C4=C5C5=C7C7=C8C5=C5C4=C6C%11=C5C4=C8C(=C5C7=C2C1=C5%14)C%13=C4%12)C(=O)OC)C=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 105 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1054.06886740 84 6 0 6 0 0 0 0 1 -1