16156411 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 8 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 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 4 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 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 24 24 24 25 26 27 27 27 28 29 30 31 32 32 33 34 34 35 36 37 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 57 57 57 58 58 59 59 60 60 60 61 62 63 64 65 65 66 67 68 69 70 72 72 72 73 73 73 74 74 75 75 76 76 77 77 78 78 79 80 81 81 82 82 83 83 84 84 86 86 86 37 85 86 36 74 7 8 10 11 6 9 12 16 9 13 17 8 18 19 24 36 27 37 14 20 15 21 14 22 15 23 15 28 32 29 33 25 34 26 35 25 30 26 31 28 30 29 31 57 87 88 38 39 60 89 90 42 43 40 41 33 44 45 35 46 47 91 92 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 72 93 94 61 63 62 64 73 95 96 66 67 68 69 68 69 70 71 70 71 71 75 97 98 76 99 100 81 82 77 78 79 80 79 101 80 102 103 104 83 105 84 106 85 107 85 108 109 110 111 2 1 1 2 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 2 1 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 1 1 1 5 6 9 12 16 3 1 6 5 9 13 17 3 1 8 4 7 24 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 4.6492 14.5983 11.0492 8.4316 7.0729 6.2068 8.4758 9.3189 6.2066 8.8328 7.0889 7.9389 6.2068 7.9389 7.0729 7.0889 5.2968 10.2306 7.7012 9.7389 6.1909 8.8328 5.2968 10.3032 10.4751 6.6858 6.7975 8.077 4.71 9.7389 5.2888 6.1909 5.2888 11.2329 11.3455 10.2061 5.6467 11.0386 5.6906 10.2749 4.2754 8.2552 3.7953 6.4681 4.2579 11.8262 10.1761 9.9229 3.5156 11.7503 9.0088 7.4725 3.5945 4.4894 12.7077 12.9321 11.0798 7.7114 3.0892 7.6676 8.398 3.7273 6.709 2.7387 4.7986 6.5085 2 5.6651 2.7112 5.6546 3.6743 11.5407 8.6961 11.9365 11.6219 9.74 10.9672 11.312 10.3396 10.6543 11.9806 12.7796 12.8679 13.6669 13.711 14.6424 10.8673 9.9757 6.1893 7.2375 10.2335 5.9181 11.6989 10.5823 7.1458 7.9172 12.1289 10.9422 8.3331 8.7204 10.4891 11.8604 9.8481 11.0587 11.4579 12.7522 12.8953 14.1896 15.2618 14.6698 14.023 -0.1755 4.7407 2.8956 2.5108 -0.4331 0.0669 3.5098 2.9721 -0.9335 1.6016 2.6084 0.0669 1.0669 1.0669 1.5669 -1.4746 -0.4399 2.8514 4.2206 1.0877 3.1362 -0.4678 1.5738 2.5913 1.8329 4.0408 -1.8081 -1.5818 0.7717 0.0461 2.6154 -2.0024 -1.4816 2.5485 4.4353 3.4334 -0.105 -0.1266 4.348 -0.8349 2.8803 -2.614 0.2956 -3.0125 -1.5052 1.6857 4.3978 -1.8041 2.1593 0.6414 4.3194 -3.31 -0.7158 -2.5207 2.2651 3.2959 1.8765 -4.3528 1.2234 -2.4055 -3.5074 4.124 -4.0266 -1.2628 -3.5211 -5.7397 -0.4302 -4.109 -2.2782 -5.1479 -2.9227 0.927 -2.6428 3.3569 -0.1253 -2.487 -0.8905 -1.1343 -1.678 -1.9597 4.3559 2.8191 4.8172 3.2804 4.2794 5.7397 2.8487 2.0649 -1.9286 -1.3713 4.0527 0.4525 1.9095 1.5066 -2.7403 -1.8379 0.731 0.7649 -3.1454 -2.0232 -0.4957 -1.4236 -1.3002 -2.4297 4.6893 2.1997 5.4366 2.947 5.7124 6.3591 5.7671 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 5 6 8 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 31 32 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 36 14 20 15 21 14 22 15 23 15 28 32 29 33 25 34 26 35 25 30 26 31 28 30 29 31 38 39 42 43 40 41 33 44 45 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 85 85 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4760 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07E3000000000000000000000001830000183060C103060C1830608000000015400001E00000000000E0CE1980632C6C2000400A8023C73C400820800202200088801266C880C263284B19B80302064C01108E807B8C8C08FC0400200001000008080040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[(4-methoxyphenyl)iminomethyl]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-[(4-methoxyphenyl)iminomethyl]-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-[(4-methoxyphenyl)iminomethyl]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-[(4-methoxyphenyl)iminomethyl]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-[(4-methoxyphenyl)iminomethyl]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-[(4-methoxyphenyl)iminomethyl]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/C83H25NO2/c1-86-21-12-10-20(11-13-21)84-16-78-14-2-4-18-6-8-19(9-7-18)5-3-15-79(17-85)82-72-58-50-39-31-24-22-23-25-30(24)43(50)51-40-32(25)29-34-27(23)36-35-26(22)33-28(31)37-44-52-41(33)46(35)56-57-47(36)42(34)53-45-38(29)49(40)63-67-55(45)65-61(53)71(57)80(78)70(56)60(52)64-54(44)66(62(72)48(37)39)76(82)68-69(75(65)81(78,80)74(64)68)77(67)83(79,82)73(63)59(51)58/h6-13,16-17H,2-5,14-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LKZYZDUWLILOJL-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 1067.188529040 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C83H25NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1068.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)N=CC23CCCC4=CC=C(CCCC5(C67C58C9=C1C5=C%10C%11=C%12C5=C5C%13=C%14C%15=C%16C22C33C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C%18C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%236)C9=C%10%11)C7=C(C%16=C8C1=C5%15)C2=C%22C1=C%21C%18=C%13C%14=C31)C=O)C=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)N=CC23CCCC4=CC=C(CCCC5(C67C58C9=C1C5=C%10C%11=C%12C5=C5C%13=C%14C%15=C%16C22C33C%14=C%14C%17=C%13C%12=C%12C%17=C%13C%17=C%18C%19=C%20C%21=C%22C(=C%23C%20=C%20C%19=C%19C%17=C%12C%11=C%19C%11=C%20C(=C%236)C9=C%10%11)C7=C(C%16=C8C1=C5%15)C2=C%22C1=C%21C%18=C%13C%14=C31)C=O)C=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 38.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1067.188529040 86 3 0 3 0 0 0 0 1 -1