16156413 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 26 27 28 29 30 31 32 33 33 34 35 35 36 37 38 39 39 40 40 41 42 43 43 44 44 45 45 46 46 47 47 48 48 49 50 51 52 53 54 55 56 56 57 58 58 59 59 60 60 60 61 61 61 62 63 64 65 66 66 67 68 69 70 71 73 73 73 74 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 93 93 93 94 94 94 91 93 92 94 37 75 38 76 8 10 11 12 7 9 13 17 9 14 18 10 19 20 25 37 26 38 15 21 16 22 15 23 16 24 16 29 33 30 34 27 35 28 36 27 31 28 32 29 31 30 32 60 95 96 61 97 98 39 40 43 44 41 42 34 45 46 36 47 48 99 100 41 51 42 52 49 50 49 53 50 54 53 55 54 55 51 56 52 57 58 59 62 63 64 65 66 57 67 68 62 64 63 65 73 101 102 74 103 104 67 68 69 70 69 70 71 72 71 72 72 77 105 106 78 107 108 83 84 85 86 79 80 81 82 81 109 82 110 111 112 87 113 88 114 89 115 90 116 91 117 91 118 92 119 92 120 121 122 123 124 125 126 1 1 1 1 2 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 1 1 1 2 2 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 2 1 1 1 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 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 6 7 9 13 17 3 1 7 6 9 14 18 3 1 10 5 8 26 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 2.9975 15.186 5.237 11.637 9.0194 6.7946 7.6606 9.0635 6.7944 9.9066 7.6767 9.4206 6.7946 8.5267 7.6606 8.5267 5.8846 7.6767 8.289 10.8184 6.7787 10.3267 5.8846 9.4206 7.3853 10.891 7.2736 11.0629 5.2978 8.6647 5.8766 10.3267 5.8766 6.7787 11.9333 11.8207 6.2345 10.7939 6.2784 11.6263 4.8632 10.8627 4.3831 8.843 4.8457 7.0559 10.7639 12.414 4.1033 10.5107 9.5965 12.3381 4.1823 8.0602 5.0772 13.5199 13.2954 3.677 8.2992 8.2554 11.6676 4.3151 8.9858 3.3265 7.2967 5.3864 2.5878 7.0963 3.2989 6.2529 4.2621 6.2423 9.2838 12.1285 4.6771 12.5243 10.3277 12.2096 10.9274 11.242 11.555 11.8998 3.6796 5.1148 12.5684 13.3674 3.1197 4.5549 13.4557 14.2546 3.5574 14.2988 2 15.2302 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 12.0457 13.34 2.5013 4.8262 13.483 14.7773 1.9562 1.3816 2.0438 15.8496 15.2575 14.6108 3.1388 4.7407 -0.1755 2.8956 2.5108 0.0669 -0.4331 3.5098 -0.9335 2.9721 2.6084 1.6016 1.0669 0.0669 1.5669 1.0669 -0.4399 -1.4746 4.2206 2.8514 3.1362 1.0877 1.5738 -0.4678 -1.8081 2.5913 4.0408 1.8329 0.7717 -1.5818 2.6154 0.0461 -1.4816 -2.0024 4.4353 2.5485 -0.105 3.4334 4.348 -0.1266 2.8803 -0.8349 0.2956 -2.614 -1.5052 -3.0125 4.3978 1.6857 2.1593 -1.8041 4.3194 0.6414 -0.7158 -3.31 -2.5207 3.2959 2.2651 1.2234 -4.3528 -2.4055 1.8765 4.124 -3.5074 -1.2628 -4.0266 -3.5211 -0.4302 -5.7397 -2.2782 -4.109 -2.9227 -5.1479 -2.6428 0.927 0.653 3.3569 -2.487 -0.1253 -1.678 -1.9597 -0.8905 -1.1343 0.5825 1.5522 4.3559 2.8191 1.4111 2.3808 4.8172 3.2804 2.3102 4.2794 3.0682 5.7397 -1.9286 -1.3713 2.8487 2.0649 0.4525 4.0527 -2.7403 -1.8379 1.9095 1.5066 -3.1454 -2.0232 0.731 0.7649 -1.3002 -2.4297 -0.4957 -1.4236 0.025 1.596 4.6893 2.1997 1.3673 2.9383 5.4366 2.947 3.6867 3.0245 2.4498 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 8 8 8 8 8 8 6 7 10 11 11 12 12 13 13 14 14 15 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 27 28 29 30 31 32 33 33 34 35 35 36 39 39 40 40 41 42 43 43 44 44 45 45 46 46 47 47 48 48 49 50 51 52 53 54 55 56 56 57 58 58 59 59 62 63 64 65 66 66 67 68 69 70 71 75 75 76 76 77 77 78 78 79 80 83 84 85 86 87 88 89 90 17 18 38 15 21 16 22 15 23 16 24 16 29 33 30 34 27 35 28 36 27 31 28 32 29 31 30 32 39 40 43 44 41 42 34 45 46 36 47 48 41 51 42 52 49 50 49 53 50 54 53 55 54 55 51 56 52 57 58 59 62 63 64 65 66 57 67 68 62 64 63 65 67 68 69 70 69 70 71 72 71 72 72 83 84 85 86 79 80 81 82 81 82 87 88 89 90 91 91 92 92 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5010 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3000000000000000000000001830000183060C103060C1830608000000015400001E00000000000E0CC1980632C6C2000400A00234634400820800202200088800266C880C262284B19B80302064C01108E807B0C0C00FC0400200001000008080040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-1-[65-[(4-methoxyphenyl)iminomethyl]-5-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-hentriacontaenyl]methanimine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-1-[65-[(4-methoxyphenyl)iminomethyl]-5-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-hentriacontaenyl]methanimine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(4-methoxyphenyl)-1-[65-[(4-methoxyphenyl)iminomethyl]-5-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-hentriacontaenyl]methanimine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-1-[65-[(4-methoxyphenyl)iminomethyl]-5-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-hentriacontaenyl]methanimine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(4-methoxyphenyl)-1-[65-[(4-methoxyphenyl)iminomethyl]-5-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-hentriacontaenyl]methanimine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-methoxyphenyl)-[[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-hentriacontaenyl]methylene]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C90H32N2O2/c1-93-27-15-11-25(12-16-27)91-21-85-19-3-5-23-7-9-24(10-8-23)6-4-20-86(22-92-26-13-17-28(94-2)18-14-26)88-79-65-57-46-38-31-29-30-32-37(31)50(57)58-47-39(32)36-41-34(30)43-42-33(29)40-35(38)44-51-59-48(40)53(42)63-64-54(43)49(41)60-52-45(36)56(47)68-72-62(52)74-70(60)78(64)87(85)77(63)69(59)73-61(51)71(67(79)55(44)46)81(88)75-76(84(74)90(85,87)83(73)75)82(72)89(86,88)80(68)66(58)65/h7-18,21-22H,3-6,19-20H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OSPLXQOBIAQQFY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 17.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1172.246378268 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C90H32N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1173.2 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=NC1=CC=C(C=C1)OC)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=NC1=CC=C(C=C1)OC)C=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 43.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1172.246378268 94 3 0 3 0 0 0 0 1 -1