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-4.4727 -3.3101 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 4 5 7 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 27 28 29 30 31 31 32 33 33 34 37 37 38 38 39 40 41 41 42 42 43 43 44 44 45 45 46 46 47 48 49 50 51 52 53 54 54 55 57 57 58 58 60 61 62 63 64 64 65 66 67 68 69 73 73 78 79 80 80 81 81 82 83 85 86 15 16 35 13 19 14 20 13 21 14 22 14 27 31 28 32 24 33 25 34 24 29 25 30 27 29 28 30 37 38 41 42 39 40 32 43 44 34 45 46 39 49 40 50 47 48 47 51 48 52 51 53 52 53 49 54 50 55 57 58 60 61 62 63 64 55 65 66 60 62 61 63 65 66 67 68 67 68 69 70 69 70 70 78 79 82 83 85 86 87 88 84 84 87 88 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4770 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07E2000000000000000000000001830000183060C103060C1830608000000015400001E00000000000E08E1980630C0C2000000A8023C73C40082000020020008880120648808203280919180200060800008C8071888C08FC0000200001000008000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(phenyliminomethyl)pentatriacontacyclo[71.2.2.18,35.07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.017,30.018,27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040,52.041,49.043,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octaheptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaene-67-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(phenyliminomethyl)-67-pentatriacontacyclo[71.2.2.18,35.07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.017,30.018,27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040,52.041,49.043,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octaheptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaenecarboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(phenyliminomethyl)pentatriacontacyclo[71.2.2.1<SUP>8,35</SUP>.0<SUP>7,42</SUP>.0<SUP>8,42</SUP>.0<SUP>9,34</SUP>.0<SUP>10,44</SUP>.0<SUP>11,32</SUP>.0<SUP>12,45</SUP>.0<SUP>13,62</SUP>.0<SUP>14,31</SUP>.0<SUP>15,61</SUP>.0<SUP>16,20</SUP>.0<SUP>17,30</SUP>.0<SUP>18,27</SUP>.0<SUP>19,24</SUP>.0<SUP>21,60</SUP>.0<SUP>22,58</SUP>.0<SUP>23,55</SUP>.0<SUP>25,54</SUP>.0<SUP>26,37</SUP>.0<SUP>28,36</SUP>.0<SUP>29,33</SUP>.0<SUP>38,53</SUP>.0<SUP>40,52</SUP>.0<SUP>41,49</SUP>.0<SUP>43,48</SUP>.0<SUP>46,63</SUP>.0<SUP>47,65</SUP>.0<SUP>50,66</SUP>.0<SUP>51,56</SUP>.0<SUP>57,66</SUP>.0<SUP>59,64</SUP>.0<SUP>65,67</SUP>.0<SUP>39,78</SUP>]octaheptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaene-67-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(phenyliminomethyl)pentatriacontacyclo[71.2.2.18,35.07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.017,30.018,27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040,52.041,49.043,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octaheptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaene-67-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(phenyliminomethyl)pentatriacontacyclo[71.2.2.18,35.07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.017,30.018,27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040,52.041,49.043,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octaheptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaene-67-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(phenyliminomethyl)pentatriacontacyclo[71.2.2.18,35.07,42.08,42.09,34.010,44.011,32.012,45.013,62.014,31.015,61.016,20.017,30.018,27.019,24.021,60.022,58.023,55.025,54.026,37.028,36.029,33.038,53.040,52.041,49.043,48.046,63.047,65.050,66.051,56.057,66.059,64.065,67.039,78]octaheptaconta-1(76),9(34),10,12(45),13,15,17,19,21(60),22(58),23(55),24,26,28,30,32,35(78),36,38,40,43,46(63),47,49,51,53,56,59(64),61,73(77),74-hentriacontaene-67-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C86H31NO/c88-21-82-19-9-3-5-11-23-16-14-22(15-17-23)10-4-2-8-18-81(20-87-24-12-6-1-7-13-24)83-73-59-49-38-29-25-26-28-33-27(25)34-31-36(29)44(49)55-47-40(31)51-42(34)53-46(33)54-43-35(28)32-37-30(26)39(38)50-45(37)56-48-41(32)52(43)66-70-58(48)68(64(56)74(83)60(50)59)78-72-71-77(84(78,81)83)67(63(55)73)57(47)69-65(51)75-61(53)62(54)76(66)86(82,80(70)72)85(75,82)79(69)71/h1,6-7,12-17,20-21H,2-5,8-11,18-19H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HNIGVGQBGDENBY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 18 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1093.240564612 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C86H31NO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1094.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=CC=C(CCCCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(CC1)C=NC1=CC=CC=C1)C=O)C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=CC=C(CCCCCC3(C45C36C7=C8C9=C3C%10=C%11C9=C9C%12=C%13C%14=C%15C(=C6C8=C9%14)C6=C4C4=C8C5=C5C7=C3C3=C5C5=C8C7=C8C5=C5C3=C%10C3=C5C5=C8C8=C9C5=C5C3=C%11C%12=C5C3=C%13C5%10C%15(C6=C6C4=C7C8=C6C5=C93)C%10(CC1)C=NC1=CC=CC=C1)C=O)C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 29.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1093.240564612 88 3 0 3 0 0 0 0 1 -1