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9.8653 -2.527 0.8315 -1.7917 2.1861 -2.3941 2.3597 -2.6577 3.6613 -3.4877 -0.523 -0.4252 1.6095 0.0748 1.0956 -0.9256 2.1377 0.0748 1.0748 1.0748 0.054 -1.4667 2.5187 1.5748 -0.4599 -0.432 1.8408 -1.5738 2.6163 1.5816 -0.8269 -1.9945 3.1892 0.7796 -0.1187 -1.4736 2.8593 -2.128 3.1441 -1.8301 1.6205 -1.7917 2.6617 2.6232 -1.7962 -3.0046 4.2285 -1.4974 2.5564 -3.3021 4.0487 0.3035 0.6493 2.8882 -2.2638 -2.5128 3.5877 -0.7079 1.6936 -3.2034 4.3559 2.1672 -1.78 -3.5132 3.7596 -1.255 2.2039 -4.1011 3.8938 1.2313 -0.6236 -2.2703 3.2394 4.1319 -3.3199 -2.9148 -0.4223 -2.9197 -0.1198 -0.9256 1.1865 -2.9536 -1.1013 -0.0596 0.7109 -2.6239 -1.3967 -2.0511 -1.9765 -4.3559 0.3352 -3.3482 -2.3149 -0.4193 -0.1706 -0.5271 -1.3242 0.5982 1.277 -0.3696 0.4773 0.2504 1.2563 0.416 0.1655 -1.677 -2.3604 -4.0483 -4.8943 -4.6636 0.0169 0.8672 0.6535 3 3 3 3 5 6 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 11 12 13 14 15 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 28 29 29 30 30 31 31 32 32 33 34 35 36 37 37 38 38 43 44 45 45 46 46 47 47 48 48 49 50 51 51 52 52 53 53 54 54 55 56 57 58 59 60 61 62 63 63 64 64 65 65 66 66 67 68 69 70 71 72 73 74 75 81 81 82 82 85 86 21 22 25 26 41 42 18 24 23 23 29 24 30 27 31 28 32 28 27 33 35 34 36 37 38 33 43 34 44 35 45 36 46 51 52 47 48 44 49 43 50 53 54 49 55 50 56 55 57 56 58 59 60 57 61 58 62 60 61 59 62 63 64 65 66 67 68 69 70 67 71 68 72 69 71 70 72 74 73 73 74 75 76 76 75 76 85 87 86 88 88 87 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6170 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07C3C00000000000000000000001830000102040810304081020408000000010000001A00000000000E04A09802320E80000400880220D208000208002020000088010608880C27368C311A82302025E01108A807C8C8F08FC1000100000800008200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl (5R,65S)-70,72-dimethoxy-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(71),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),56,62,69,72-hentriacontaene-5,65-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R,65S)-70,72-dimethoxy-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(71),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),56,62,69,72-hentriacontaene-5,65-dicarboxylic acid diethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl (5<I>R</I>,65<I>S</I>)-70,72-dimethoxy-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(71),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),56,62,69,72-hentriacontaene-5,65-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl (5R,65S)-70,72-dimethoxy-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(71),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),56,62,69,72-hentriacontaene-5,65-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl (5R,65S)-70,72-dimethoxy-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(71),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),56,62,69,72-hentriacontaene-5,65-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R,65S)-4,66-diketo-70,72-dimethoxy-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(71),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),56,62,69,72-hentriacontaene-5,65-dicarboxylic acid diethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C80H22O10/c1-5-87-71(81)79-73(83)89-9-11-7-14(86-4)12(8-13(11)85-3)10-90-74(84)80(72(82)88-6-2)76-64-52-44-36-28-20-15-16-18-21-25-19(16)27-23-17(15)22-26(20)38(44)46-40-29(22)33-31(23)41-35(27)43-37(25)45-39-30(21)34-32(24(18)28)42(36)56(64)58-48(34)49(39)59-62(68(58)76)69-70-61-60(66(54(46)52)78(70,76)80)50(40)47(33)57-55(41)63-51(43)53(45)65(59)77(69,79)75(63,79)67(57)61/h7-8H,5-6,9-10H2,1-4H3/t75?,76?,77?,78?,79-,80+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MDNFOUKMFCBPNG-XQCRBRNWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 15.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1142.12129689 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C80H22O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1143.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=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)OCC)C=C3OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC(=O)[C@@]12C(=O)OCC3=CC(=C(COC(=O)[C@]4(C56C47C8=C9C4=C%10C%11=C%12C4=C4C%13=C%14C11C4=C9C7=C4C21C1=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)OCC)C=C3OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 124 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1142.12129689 90 6 2 4 0 0 0 0 1 -1