16155631 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 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 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 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 74 75 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 83 84 84 85 85 86 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 6.3524 9.3534 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 9.0157 6.8316 10.6209 5.3673 4.8558 8.2228 5.4346 9.8847 5.4346 6.3367 7.8011 9.8192 9.908 5.8524 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 8.2932 3.235 7.8572 4.5141 3.8731 8.5438 2.8845 6.8548 3.6818 2.1458 2.7984 2.8569 5.8109 2.2777 2 7.3777 3.8878 9.7968 6.3707 3.5578 5.3842 3.5609 10.7947 9.2422 4.5278 4.9966 3.8966 4.3732 11.238 9.6855 10.6834 9.635 8.5135 4.852 5.6096 10.5267 5.2324 8.8685 7.9385 3.9142 4.9306 7.845 7.2098 3.2698 4.4321 6.6781 6.4083 2.9904 4.1694 11.1385 8.6234 4.1141 5.5298 3.3541 4.8006 11.8567 9.3416 10.9583 -3.4234 0.4858 1.753 -0.6909 -1.1909 2.752 2.2143 -1.6913 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 3.1221 3.283 1.0751 -1.4563 0.0139 -2.3395 1.8576 -0.7117 -2.2393 -2.7602 4.4775 2.9829 1.3179 -2.5574 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 3.8318 0.4656 -5.1106 -0.9106 3.3662 -4.2652 -2.0206 -4.7844 -3.6286 -1.188 -4.1687 -3.036 -4.8668 -2.198 -3.168 4.2647 -0.1148 -0.4106 4.3726 0.8427 4.1436 1.8555 -0.4748 -1.2427 3.603 3.2214 2.811 2.4392 -1.3711 -2.139 -2.2033 3.1514 2.7584 -1.8011 -0.8857 1.2781 -2.5574 4.0631 3.3233 -1.0669 -0.4513 4.6722 3.6679 -0.0652 0.1821 4.9111 3.7538 1.0927 0.9442 0.0411 -1.2028 4.0648 2.9051 3.1111 1.99 -1.411 -2.6549 -2.759 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 76 76 77 77 78 79 80 81 84 85 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 80 81 82 83 84 85 82 83 86 86 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4730 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 6-(phenyliminomethyl)pentatriacontacyclo[69.2.2.17,34.06,41.07,41.08,33.09,43.010,31.011,44.012,61.013,30.014,60.015,19.016,29.017,26.018,23.020,59.021,57.022,54.024,53.025,36.027,35.028,32.037,52.039,51.040,48.042,47.045,62.046,64.049,65.050,55.056,65.058,63.064,66.038,76]hexaheptaconta-1(74),8(33),9,11(44),12,14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,50,52,55,58(63),60,71(75),72-hentriacontaene-66-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(phenyliminomethyl)-66-pentatriacontacyclo[69.2.2.17,34.06,41.07,41.08,33.09,43.010,31.011,44.012,61.013,30.014,60.015,19.016,29.017,26.018,23.020,59.021,57.022,54.024,53.025,36.027,35.028,32.037,52.039,51.040,48.042,47.045,62.046,64.049,65.050,55.056,65.058,63.064,66.038,76]hexaheptaconta-1(74),8(33),9,11(44),12,14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,50,52,55,58(63),60,71(75),72-hentriacontaenecarboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(phenyliminomethyl)pentatriacontacyclo[69.2.2.1<SUP>7,34</SUP>.0<SUP>6,41</SUP>.0<SUP>7,41</SUP>.0<SUP>8,33</SUP>.0<SUP>9,43</SUP>.0<SUP>10,31</SUP>.0<SUP>11,44</SUP>.0<SUP>12,61</SUP>.0<SUP>13,30</SUP>.0<SUP>14,60</SUP>.0<SUP>15,19</SUP>.0<SUP>16,29</SUP>.0<SUP>17,26</SUP>.0<SUP>18,23</SUP>.0<SUP>20,59</SUP>.0<SUP>21,57</SUP>.0<SUP>22,54</SUP>.0<SUP>24,53</SUP>.0<SUP>25,36</SUP>.0<SUP>27,35</SUP>.0<SUP>28,32</SUP>.0<SUP>37,52</SUP>.0<SUP>39,51</SUP>.0<SUP>40,48</SUP>.0<SUP>42,47</SUP>.0<SUP>45,62</SUP>.0<SUP>46,64</SUP>.0<SUP>49,65</SUP>.0<SUP>50,55</SUP>.0<SUP>56,65</SUP>.0<SUP>58,63</SUP>.0<SUP>64,66</SUP>.0<SUP>38,76</SUP>]hexaheptaconta-1(74),8(33),9,11(44),12,14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,50,52,55,58(63),60,71(75),72-hentriacontaene-66-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(phenyliminomethyl)pentatriacontacyclo[69.2.2.17,34.06,41.07,41.08,33.09,43.010,31.011,44.012,61.013,30.014,60.015,19.016,29.017,26.018,23.020,59.021,57.022,54.024,53.025,36.027,35.028,32.037,52.039,51.040,48.042,47.045,62.046,64.049,65.050,55.056,65.058,63.064,66.038,76]hexaheptaconta-1(74),8(33),9,11(44),12,14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,50,52,55,58(63),60,71(75),72-hentriacontaene-66-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(phenyliminomethyl)pentatriacontacyclo[69.2.2.17,34.06,41.07,41.08,33.09,43.010,31.011,44.012,61.013,30.014,60.015,19.016,29.017,26.018,23.020,59.021,57.022,54.024,53.025,36.027,35.028,32.037,52.039,51.040,48.042,47.045,62.046,64.049,65.050,55.056,65.058,63.064,66.038,76]hexaheptaconta-1(74),8(33),9,11(44),12,14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,50,52,55,58(63),60,71(75),72-hentriacontaene-66-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(phenyliminomethyl)pentatriacontacyclo[69.2.2.17,34.06,41.07,41.08,33.09,43.010,31.011,44.012,61.013,30.014,60.015,19.016,29.017,26.018,23.020,59.021,57.022,54.024,53.025,36.027,35.028,32.037,52.039,51.040,48.042,47.045,62.046,64.049,65.050,55.056,65.058,63.064,66.038,76]hexaheptaconta-1(74),8(33),9,11(44),12,14,16,18,20(59),21(57),22(54),23,25,27,29,31,34(76),35,37,39,42,45(62),46,48,50,52,55,58(63),60,71(75),72-hentriacontaene-66-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C84H27NO/c86-19-80-17-7-5-9-21-14-12-20(13-15-21)8-4-6-16-79(18-85-22-10-2-1-3-11-22)81-71-57-47-36-27-23-24-26-31-25(23)32-29-34(27)42(47)53-45-38(29)49-40(32)51-44(31)52-41-33(26)30-35-28(24)37(36)48-43(35)54-46-39(30)50(41)64-68-56(46)66(62(54)72(81)58(48)57)76-70-69-75(82(76,79)81)65(61(53)71)55(45)67-63(49)73-59(51)60(52)74(64)84(80,78(68)70)83(73,80)77(67)69/h1-3,10-15,18-19H,4-9,16-17H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WXTOZTCENOKOEA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 16.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1065.209264485 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C84H27NO Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1066.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2(C34C25C6=C7C8=C9C2=C%10C%11=C%12C%13=C%14C%15=C%12C%12=C%16C%11=C2C2=C8C8=C6C6=C%11C%17=C%18C%19=C%20C(=C%15C%15=C%20C%17=C%17C%11%11C8(C2=C%16C%17=C%15%12)C%11(CCCCC2=CC=C(C1)C=C2)C=O)C1=C%14C2=C8C%13=C%10C%10=C8C(=C3C7=C%109)C3=C4C(=C%19C1=C23)C%18=C56)C=NC1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2(C34C25C6=C7C8=C9C2=C%10C%11=C%12C%13=C%14C%15=C%12C%12=C%16C%11=C2C2=C8C8=C6C6=C%11C%17=C%18C%19=C%20C(=C%15C%15=C%20C%17=C%17C%11%11C8(C2=C%16C%17=C%15%12)C%11(CCCCC2=CC=C(C1)C=C2)C=O)C1=C%14C2=C8C%13=C%10C%10=C8C(=C3C7=C%109)C3=C4C(=C%19C1=C23)C%18=C56)C=NC1=CC=CC=C1 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 1065.209264485 86 3 0 3 0 0 0 0 1 -1