16155013 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 8 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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 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 23 23 23 24 25 26 26 26 27 28 29 30 31 31 32 33 33 34 35 36 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 56 56 56 57 57 58 58 59 59 59 60 61 62 63 64 64 65 66 67 68 69 71 71 71 72 72 72 73 73 74 74 75 75 76 76 77 77 78 79 80 80 81 81 82 82 83 83 84 36 35 73 6 7 9 10 5 8 11 15 8 12 16 7 17 18 23 35 26 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99 100 101 102 103 104 105 106 107 4.795 10.2467 8.5774 6.3526 7.2187 8.6215 9.4647 6.3524 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 10.449 6.8316 10.6209 6.9433 4.8558 8.2228 5.4346 9.8847 5.4346 6.3367 7.8011 9.8192 9.4095 5.7925 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 11.2256 3.235 7.8572 7.8134 3.8731 8.5438 2.8845 6.8548 3.6818 2.1458 2.7984 2.8569 5.8109 2.2777 2 11.6865 8.8419 10.1915 11.7676 9.8857 11.113 11.4578 10.4854 10.8001 11.0286 9.2992 10.9735 9.2441 10.0812 11.0131 10.1215 6.3351 7.3833 8.8563 6.0639 11.8447 10.7281 7.2916 8.0629 12.2747 11.088 8.4789 8.8662 10.6349 12.0062 9.9939 11.2044 11.5819 8.7802 11.4925 8.6909 10.047 -1.7556 2.9375 0.9307 -1.5132 -2.0132 1.9298 1.392 -2.5136 1.0283 0.0215 -0.5132 -1.5132 -0.0132 -0.5132 -2.02 -3.0547 2.6406 1.2714 1.5561 -0.4924 -0.0063 -2.0478 1.0112 2.4607 0.2528 -3.3881 -0.8084 -3.1618 1.0353 -1.534 -3.0616 -3.5824 3.6552 2.1607 2.3905 -1.685 2.768 -1.7067 1.3002 -2.4149 -1.2845 -4.194 -3.0853 -4.5926 4.1867 0.1056 0.5793 -3.3842 3.7687 -0.9387 -2.2959 -4.8901 -4.1008 4.2884 3.915 0.2964 -0.3567 -5.9329 -3.9855 2.5439 -5.0875 -2.8429 -5.6067 -4.4509 -2.0103 -4.991 -3.8582 -5.6891 -3.0203 -3.9903 -0.6531 -4.2228 3.936 -1.7054 -4.067 -2.4705 -2.7144 -3.2581 -3.5398 4.4829 4.3874 5.4814 5.3859 5.9329 1.2686 0.4848 -3.5086 -2.9514 2.6704 -1.1276 0.3294 -0.0735 -4.3204 -3.418 -0.8491 -0.8151 -4.7255 -3.6033 -2.0758 -3.0036 -2.8802 -4.0098 4.203 4.0483 5.8206 5.6658 6.552 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 74 74 75 75 76 77 80 81 82 83 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 80 81 76 77 78 79 78 79 82 83 84 84 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4690 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 5-(phenyliminomethyl)pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(phenyliminomethyl)-65-pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaenecarboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(phenyliminomethyl)pentatriacontacyclo[67.2.2.1<SUP>6,33</SUP>.0<SUP>5,40</SUP>.0<SUP>6,40</SUP>.0<SUP>7,32</SUP>.0<SUP>8,42</SUP>.0<SUP>9,30</SUP>.0<SUP>10,43</SUP>.0<SUP>11,60</SUP>.0<SUP>12,29</SUP>.0<SUP>13,59</SUP>.0<SUP>14,18</SUP>.0<SUP>15,28</SUP>.0<SUP>16,25</SUP>.0<SUP>17,22</SUP>.0<SUP>19,58</SUP>.0<SUP>20,56</SUP>.0<SUP>21,53</SUP>.0<SUP>23,52</SUP>.0<SUP>24,35</SUP>.0<SUP>26,34</SUP>.0<SUP>27,31</SUP>.0<SUP>36,51</SUP>.0<SUP>38,50</SUP>.0<SUP>39,47</SUP>.0<SUP>41,46</SUP>.0<SUP>44,61</SUP>.0<SUP>45,63</SUP>.0<SUP>48,64</SUP>.0<SUP>49,54</SUP>.0<SUP>55,64</SUP>.0<SUP>57,62</SUP>.0<SUP>63,65</SUP>.0<SUP>37,74</SUP>]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(phenyliminomethyl)pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(phenyliminomethyl)pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(phenyliminomethyl)pentatriacontacyclo[67.2.2.16,33.05,40.06,40.07,32.08,42.09,30.010,43.011,60.012,29.013,59.014,18.015,28.016,25.017,22.019,58.020,56.021,53.023,52.024,35.026,34.027,31.036,51.038,50.039,47.041,46.044,61.045,63.048,64.049,54.055,64.057,62.063,65.037,74]tetraheptaconta-1(72),7(32),8,10(43),11,13,15,17,19(58),20(56),21(53),22,24,26,28,30,33(74),34,36,38,41,44(61),45,47,49,51,54,57(62),59,69(73),70-hentriacontaene-65-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C82H23NO/c84-17-78-15-5-7-19-12-10-18(11-13-19)6-4-14-77(16-83-20-8-2-1-3-9-20)79-69-55-45-34-25-21-22-24-29-23(21)30-27-32(25)40(45)51-43-36(27)47-38(30)49-42(29)50-39-31(24)28-33-26(22)35(34)46-41(33)52-44-37(28)48(39)62-66-54(44)64(60(52)70(79)56(46)55)74-68-67-73(80(74,77)79)63(59(51)69)53(43)65-61(47)71-57(49)58(50)72(62)82(78,76(66)68)81(71,78)75(65)67/h1-3,8-13,16-17H,4-7,14-15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UTEUXIHQFYUKJC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 15.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1037.177964357 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C82H23NO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1038.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=CC=C(CCCC3(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(C1)C=NC1=CC=CC=C1)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%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(C1)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 1037.177964357 84 3 0 3 0 0 0 0 1 -1