16156609 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 99 100 101 102 103 104 105 106 107 108 109 8 8 8 7 7 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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 5 1 1 2 3 4 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 26 27 28 29 29 29 30 31 32 32 33 34 35 36 36 37 38 39 40 40 41 41 42 43 44 44 45 45 46 46 47 47 48 48 49 49 50 51 52 53 54 55 56 57 57 58 59 59 59 60 60 61 61 62 62 62 63 64 65 66 67 67 68 69 70 71 72 74 74 74 75 75 75 76 76 77 77 78 78 79 79 80 80 81 82 83 83 84 84 85 85 86 86 39 5 5 38 76 87 9 11 12 13 8 10 14 18 10 15 19 11 20 21 26 38 29 39 16 22 17 23 16 24 17 25 17 30 32 31 33 27 36 28 37 27 34 28 35 30 34 31 35 59 88 89 40 41 62 90 91 44 45 33 46 47 42 43 37 48 49 92 93 42 52 43 53 50 51 50 54 51 55 54 56 55 56 52 57 53 58 60 61 63 64 65 66 67 58 68 69 74 94 95 63 65 64 66 75 96 97 68 69 70 71 70 71 72 73 72 73 73 77 98 99 78 100 101 83 84 79 80 81 82 81 102 82 103 104 105 85 106 86 107 87 108 87 109 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 7 8 10 14 18 3 1 8 7 10 15 19 3 1 11 6 9 29 39 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 99 100 101 102 103 104 105 106 107 108 109 11.637 2 3.4351 5.237 2.9975 9.0194 7.6606 6.7946 9.0635 6.7944 9.9066 9.4206 7.6767 8.5267 6.7946 8.5267 7.6606 7.6767 5.8846 10.8184 8.289 10.3267 6.7787 9.4206 5.8846 7.3853 11.0629 7.2736 10.891 8.6647 5.2978 6.7787 5.8766 10.3267 5.8766 11.8207 11.9333 6.2345 10.7939 11.6263 6.2784 10.8627 4.8632 8.843 4.3831 7.0559 4.8457 12.414 10.7639 10.5107 4.1033 12.3381 9.5965 8.0602 4.1823 5.0772 13.2954 13.5199 8.2554 8.2992 3.677 11.6676 8.9858 4.3151 7.2967 3.3265 5.3864 7.0963 2.5878 6.2529 3.2989 6.2423 4.2621 9.2838 12.1285 4.6771 10.3277 12.2096 10.9274 11.242 11.555 11.8998 3.6796 5.1148 3.1197 4.5549 3.5574 6.7771 7.8253 11.455 10.5635 6.5058 10.8213 7.7336 8.5049 12.2867 11.17 8.9209 9.3082 12.7167 11.53 10.4359 11.6464 11.0769 12.4482 3.4083 5.7332 2.5013 4.8262 3.5478 3.7204 4.6902 0.4767 3.791 3.163 0.2191 0.7191 4.162 -0.2813 3.6243 2.2538 3.2606 0.7191 1.7191 1.7191 2.2191 -0.8224 0.2123 3.5036 4.8728 1.7399 3.7884 0.1845 2.226 -1.1558 2.4851 4.693 3.2435 -0.9295 1.4239 -1.3501 -0.8293 0.6983 3.2676 3.2007 5.0875 0.5473 4.0856 0.5256 5.0003 -0.1826 3.5325 -1.9617 0.9478 -2.3603 -0.853 2.3379 5.05 -1.1519 2.8116 1.2936 4.9716 -2.6578 -0.0636 -1.8685 2.9174 3.9481 -1.7532 -3.7006 1.8756 2.5287 -2.8552 4.7762 -3.3744 -0.6106 -2.8689 -5.0875 0.222 -3.4568 -1.6259 -4.4957 -2.2705 -1.9905 1.5792 1.3053 -1.8347 0.5269 -1.0258 -1.3075 -0.2383 -0.4821 1.2347 2.2044 2.0633 3.033 2.9624 -1.2764 -0.7191 3.5009 2.7171 1.1047 4.705 -2.0881 -1.1857 2.5617 2.1588 -2.4932 -1.371 1.3832 1.4172 -0.6479 -1.7775 0.1565 -0.7713 0.6772 2.2482 2.0195 3.5905 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 7 8 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 28 30 31 32 32 33 34 35 36 36 37 40 40 41 41 42 43 44 44 45 45 46 46 47 47 48 48 49 49 50 51 52 53 54 55 56 57 57 58 60 60 61 61 63 64 65 66 67 67 68 69 70 71 72 76 76 77 77 78 78 79 80 83 84 85 86 18 19 39 16 22 17 23 16 24 17 25 17 30 32 31 33 27 36 28 37 27 34 28 35 30 34 31 35 40 41 44 45 33 46 47 42 43 37 48 49 42 52 43 53 50 51 50 54 51 55 54 56 55 56 52 57 53 58 60 61 63 64 65 66 67 58 68 69 63 65 64 66 68 69 70 71 70 71 72 73 72 73 73 83 84 79 80 81 82 81 82 85 86 87 87 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4860 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07F3000000000000000000000001830000183060C103060C1830608000000015400001E00040000000E08E1980630C0C2104000A9023C73C70082000020020028880120648A08203280919180200060800008C8071888C08FC0008200001000008001040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-nitrophenyl)iminomethyl]pentatriacontacyclo[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaene-65-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-nitrophenyl)iminomethyl]-65-pentatriacontacyclo[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaenecarboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-nitrophenyl)iminomethyl]pentatriacontacyclo[67.2.2.1<SUP>9,12</SUP>.0<SUP>5,30</SUP>.0<SUP>6,30</SUP>.0<SUP>6,52</SUP>.0<SUP>7,20</SUP>.0<SUP>8,51</SUP>.0<SUP>10,49</SUP>.0<SUP>11,46</SUP>.0<SUP>13,17</SUP>.0<SUP>14,45</SUP>.0<SUP>15,38</SUP>.0<SUP>16,24</SUP>.0<SUP>18,22</SUP>.0<SUP>21,29</SUP>.0<SUP>23,27</SUP>.0<SUP>25,37</SUP>.0<SUP>26,34</SUP>.0<SUP>28,32</SUP>.0<SUP>31,54</SUP>.0<SUP>33,56</SUP>.0<SUP>35,57</SUP>.0<SUP>36,40</SUP>.0<SUP>39,44</SUP>.0<SUP>41,58</SUP>.0<SUP>42,60</SUP>.0<SUP>43,47</SUP>.0<SUP>48,61</SUP>.0<SUP>50,62</SUP>.0<SUP>53,63</SUP>.0<SUP>55,64</SUP>.0<SUP>59,64</SUP>.0<SUP>59,65</SUP>.0<SUP>19,74</SUP>]tetraheptaconta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaene-65-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-nitrophenyl)iminomethyl]pentatriacontacyclo[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaene-65-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-nitrophenyl)iminomethyl]pentatriacontacyclo[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaene-65-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-nitrophenyl)iminomethyl]pentatriacontacyclo[67.2.2.19,12.05,30.06,30.06,52.07,20.08,51.010,49.011,46.013,17.014,45.015,38.016,24.018,22.021,29.023,27.025,37.026,34.028,32.031,54.033,56.035,57.036,40.039,44.041,58.042,60.043,47.048,61.050,62.053,63.055,64.059,64.059,65.019,74]tetraheptaconta-1(72),7,9(74),10(49),11,13(17),14,16(24),18(22),19,21(29),23(27),25,28(32),31(54),33,35(57),36(40),37,39(44),41(58),42(60),43(47),45,48(61),50,52,55,62,69(73),70-hentriacontaene-65-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C82H22N2O3/c85-16-78-14-2-4-18-7-5-17(6-8-18)3-1-13-77(15-83-19-9-11-20(12-10-19)84(86)87)79-69-55-49-38-30-23-21-22-24-29(23)42(49)50-39-31(24)28-33-26(22)35-34-25(21)32-27(30)36-43-51-40(32)45(34)57-58-46(35)41(33)52-44-37(28)48(39)60-64-54(44)66-62(52)72(58)81(78)71(57)61(51)65-53(43)63(59(69)47(36)38)73(79)67-68(76(66)82(78,81)75(65)67)74(64)80(77,79)70(60)56(50)55/h5-12,15-16H,1-4,13-14H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JLKXYLAQQMDLFP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 15.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1082.16304257 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C82H22N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1083.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=CC=C(CCCC3(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(C1)C=NC1=CC=C(C=C1)[N+](=O)[O-])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 C1CC2=CC=C(CCCC3(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(C1)C=NC1=CC=C(C=C1)[N+](=O)[O-])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 75.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1082.16304257 87 3 0 3 0 0 0 0 1 -1