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103 104 105 106 10.2467 4.795 3.1154 8.5774 6.3526 7.2187 8.6215 6.3524 9.4647 7.2347 8.9786 6.3526 8.0847 7.2187 8.0847 5.4426 7.2347 7.847 10.3764 6.3367 9.8847 5.4426 8.9786 6.9433 6.8316 10.6209 10.449 4.8558 8.2228 5.4346 6.3367 5.4346 9.8847 7.8011 9.8192 5.7925 9.4095 5.8364 11.1844 4.4212 10.4207 3.9411 8.401 4.4037 6.6139 6.9356 11.972 3.6613 10.0687 6.01 11.8961 3.7403 7.6182 4.6352 7.9498 8.8983 7.8134 3.235 7.8572 11.2256 3.8731 8.5438 2.8845 6.8548 3.6818 2.1458 2.7984 2.8569 5.8109 2.2777 2 8.8419 11.6865 4.2351 9.8857 11.7676 10.4854 10.8001 11.113 11.4578 3.2376 4.6728 2.6778 4.1129 6.3351 7.3833 11.0131 10.1215 6.0639 8.8563 7.2916 8.0629 11.8447 10.7281 8.4789 8.8662 12.2747 11.088 9.9939 11.2044 10.6349 12.0062 2.9663 5.2912 2.0593 4.3842 3.7597 -0.9333 1.5524 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 -2.5659 3.283 1.0751 1.8335 0.0139 -2.3395 -2.2393 -2.7602 1.8576 -0.7117 4.4775 2.9829 -0.8628 3.2128 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 5.1106 4.7373 -3.1633 0.4656 -5.1106 1.1187 3.3662 -4.2652 -2.0206 -4.7844 -3.6286 -1.188 -4.1687 -3.036 -4.8668 -2.198 -3.168 -3.4006 0.1692 -0.1047 -3.2447 -0.8831 -2.4358 -2.7175 -1.6483 -1.8921 -0.1753 0.7944 0.6533 1.623 -2.6864 -2.1291 2.0909 1.3071 -0.3053 3.4927 -3.4981 -2.5957 1.1517 0.7488 -3.9032 -2.781 -0.0268 0.0071 -2.0579 -3.1875 -1.2535 -2.1814 -0.7328 0.8382 0.6095 2.1805 8 8 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 3 3 5 6 9 10 10 11 11 12 12 13 13 14 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 25 26 28 29 30 30 31 32 33 34 34 35 38 38 39 39 40 41 42 42 43 43 44 44 45 45 46 46 47 47 48 49 50 51 52 53 54 55 55 56 58 58 59 59 61 62 63 64 65 65 66 67 68 69 70 74 74 75 75 76 76 77 78 81 82 83 84 16 17 37 14 20 15 21 14 22 15 23 15 28 30 29 31 25 34 26 35 25 32 26 33 28 32 29 33 38 39 42 43 31 44 45 40 41 35 46 47 40 50 41 51 48 49 48 52 49 53 52 54 53 54 50 55 51 56 58 59 61 62 63 64 65 56 66 67 61 63 62 64 66 67 68 69 68 69 70 71 70 71 71 81 82 77 78 79 80 79 80 83 84 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4700 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 00000371E07F2000000000000000000000001830000183060C103C60C183060800000001D400001E00000000000E08E19A063CC0D2081000A8023C77C40082802031022008D821386498082072C0D1D1842408608000C8C8071888C08FC0000200001000008000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-pyridyliminomethyl)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-(pyridin-4-yliminomethyl)-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-(pyridin-4-yliminomethyl)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-(pyridin-4-yliminomethyl)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-(pyridin-4-yliminomethyl)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-pyridyliminomethyl)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/C81H22N2O/c84-16-77-12-2-4-18-7-5-17(6-8-18)3-1-11-76(15-83-19-9-13-82-14-10-19)78-68-54-48-37-29-22-20-21-23-28(22)41(48)49-38-30(23)27-32-25(21)34-33-24(20)31-26(29)35-42-50-39(31)44(33)56-57-45(34)40(32)51-43-36(27)47(38)59-63-53(43)65-61(51)71(57)80(77)70(56)60(50)64-52(42)62(58(68)46(35)37)72(78)66-67(75(65)81(77,80)74(64)66)73(63)79(76,78)69(59)55(49)54/h5-10,13-16H,1-4,11-12H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XCUGTGXEJYHHPV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 14.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1038.173213330 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C81H22N2O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1039.0 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=NC=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 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=NC=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 42.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1038.173213330 84 3 0 3 0 0 0 0 1 -1