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12.8879 11.7016 9.6157 9.7648 13.0161 11.8558 3.0424 5.4724 2.2324 4.6624 3.0424 11.9131 10.2377 12.5972 11.0899 3.8269 -2.5574 1.753 -0.6909 -1.1909 2.752 -1.6913 2.2143 1.8506 0.8438 0.3091 -0.6909 0.8091 0.3091 -1.1977 -2.2324 3.4628 2.0936 2.3784 0.3299 0.816 -1.2256 -2.5329 3.283 1.0751 2.051 0.0139 -2.3395 -2.2393 -2.7602 1.8576 -0.7117 4.4775 2.9829 -2.5574 3.203 3.5902 -0.8844 2.1225 -1.5926 -0.4622 -3.3718 -2.263 -3.7703 5.009 0.9279 1.4015 -2.5619 4.591 -0.1164 -1.4736 -4.0678 -3.2785 -3.2335 5.1106 4.7373 0.4656 -5.1106 1.633 3.3662 -4.2652 -2.0206 -4.7844 -3.6286 -1.188 -4.1687 -3.036 -4.8668 -2.198 -3.168 -3.7325 0.9964 -1.6913 -3.987 0.196 -3.9749 -0.699 -1.6913 -0.8253 -3.6972 -1.6112 -0.8253 0.0407 0.0407 -3.178 -2.6962 -2.4621 -1.9109 -2.52 -2.2079 2.4367 1.4638 -3.0943 3.4293 -3.4013 -2.769 1.8609 1.129 -4.0666 -3.1688 1.0468 0.619 -4.4584 -3.3726 0.0647 -0.022 -4.543 -3.3628 -1.0007 -0.7389 -2.2283 -0.8253 -0.8253 0.5776 0.5776 -3.6314 -2.4689 -2.773 -1.3994 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 8 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 29 30 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 55 55 56 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 36 13 19 14 20 13 21 14 22 14 27 29 28 30 24 33 25 34 24 31 25 32 27 31 28 32 37 38 41 42 30 43 44 39 40 34 45 46 39 49 40 50 47 48 47 51 48 52 51 53 52 53 49 55 50 56 57 58 60 61 62 63 64 56 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[71.2.2.111,14.07,32.08,32.08,54.09,22.010,53.012,51.013,48.015,19.016,47.017,40.018,26.020,24.023,31.025,29.027,39.028,36.030,34.033,56.035,58.037,59.038,42.041,46.043,60.044,62.045,49.050,63.052,64.055,65.057,66.061,66.061,67.021,78]octaheptaconta-1(76),9,11(78),12(51),13,15(19),16,18(26),20(24),21,23(31),25(29),27,30(34),33(56),35,37(59),38(42),39,41(46),43(60),44(62),45(49),47,50(63),52,54,57,64,73(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[71.2.2.111,14.07,32.08,32.08,54.09,22.010,53.012,51.013,48.015,19.016,47.017,40.018,26.020,24.023,31.025,29.027,39.028,36.030,34.033,56.035,58.037,59.038,42.041,46.043,60.044,62.045,49.050,63.052,64.055,65.057,66.061,66.061,67.021,78]octaheptaconta-1(76),9,11(78),12(51),13,15(19),16,18(26),20(24),21,23(31),25(29),27,30(34),33(56),35,37(59),38(42),39,41(46),43(60),44(62),45(49),47,50(63),52,54,57,64,73(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>11,14</SUP>.0<SUP>7,32</SUP>.0<SUP>8,32</SUP>.0<SUP>8,54</SUP>.0<SUP>9,22</SUP>.0<SUP>10,53</SUP>.0<SUP>12,51</SUP>.0<SUP>13,48</SUP>.0<SUP>15,19</SUP>.0<SUP>16,47</SUP>.0<SUP>17,40</SUP>.0<SUP>18,26</SUP>.0<SUP>20,24</SUP>.0<SUP>23,31</SUP>.0<SUP>25,29</SUP>.0<SUP>27,39</SUP>.0<SUP>28,36</SUP>.0<SUP>30,34</SUP>.0<SUP>33,56</SUP>.0<SUP>35,58</SUP>.0<SUP>37,59</SUP>.0<SUP>38,42</SUP>.0<SUP>41,46</SUP>.0<SUP>43,60</SUP>.0<SUP>44,62</SUP>.0<SUP>45,49</SUP>.0<SUP>50,63</SUP>.0<SUP>52,64</SUP>.0<SUP>55,65</SUP>.0<SUP>57,66</SUP>.0<SUP>61,66</SUP>.0<SUP>61,67</SUP>.0<SUP>21,78</SUP>]octaheptaconta-1(76),9,11(78),12(51),13,15(19),16,18(26),20(24),21,23(31),25(29),27,30(34),33(56),35,37(59),38(42),39,41(46),43(60),44(62),45(49),47,50(63),52,54,57,64,73(77),74-hentriacontaene-67-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(phenyliminomethyl)pentatriacontacyclo[71.2.2.111,14.07,32.08,32.08,54.09,22.010,53.012,51.013,48.015,19.016,47.017,40.018,26.020,24.023,31.025,29.027,39.028,36.030,34.033,56.035,58.037,59.038,42.041,46.043,60.044,62.045,49.050,63.052,64.055,65.057,66.061,66.061,67.021,78]octaheptaconta-1(76),9,11(78),12(51),13,15(19),16,18(26),20(24),21,23(31),25(29),27,30(34),33(56),35,37(59),38(42),39,41(46),43(60),44(62),45(49),47,50(63),52,54,57,64,73(77),74-hentriacontaene-67-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(phenyliminomethyl)pentatriacontacyclo[71.2.2.111,14.07,32.08,32.08,54.09,22.010,53.012,51.013,48.015,19.016,47.017,40.018,26.020,24.023,31.025,29.027,39.028,36.030,34.033,56.035,58.037,59.038,42.041,46.043,60.044,62.045,49.050,63.052,64.055,65.057,66.061,66.061,67.021,78]octaheptaconta-1(76),9,11(78),12(51),13,15(19),16,18(26),20(24),21,23(31),25(29),27,30(34),33(56),35,37(59),38(42),39,41(46),43(60),44(62),45(49),47,50(63),52,54,57,64,73(77),74-hentriacontaene-67-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-(phenyliminomethyl)pentatriacontacyclo[71.2.2.111,14.07,32.08,32.08,54.09,22.010,53.012,51.013,48.015,19.016,47.017,40.018,26.020,24.023,31.025,29.027,39.028,36.030,34.033,56.035,58.037,59.038,42.041,46.043,60.044,62.045,49.050,63.052,64.055,65.057,66.061,66.061,67.021,78]octaheptaconta-1(76),9,11(78),12(51),13,15(19),16,18(26),20(24),21,23(31),25(29),27,30(34),33(56),35,37(59),38(42),39,41(46),43(60),44(62),45(49),47,50(63),52,54,57,64,73(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)83-73-59-53-42-34-27-25-26-28-33(27)46(53)54-43-35(28)32-37-30(26)39-38-29(25)36-31(34)40-47-55-44(36)49(38)61-62-50(39)45(37)56-48-41(32)52(43)64-68-58(48)70-66(56)76(62)85(82)75(61)65(55)69-57(47)67(63(73)51(40)42)77(83)71-72(80(70)86(82,85)79(69)71)78(68)84(81,83)74(64)60(54)59/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 UMSRSWJFUXDGOR-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%11C%12=C%13C%14=C%15C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16=C%21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(CC1)C=NC1=CC=CC=C1)C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C1=C93)C%19=C67)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%11C%12=C%13C%14=C%15C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16=C%21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(CC1)C=NC1=CC=CC=C1)C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C1=C93)C%19=C67)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