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1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 7 9 11 13 17 3 1 8 10 12 14 18 3 1 9 7 11 15 19 3 1 10 8 12 16 20 3 1 11 5 9 7 43 2 1 12 6 8 10 44 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 7.7092 11.9765 6.1742 12.6955 5.7066 11.9611 7.0729 10.4751 6.2068 10.2306 6.2066 11.2355 7.9389 9.7389 6.2068 9.2364 7.0889 11.1847 5.2968 11.2015 7.9389 8.8328 8.8328 9.7389 7.0729 8.4316 8.077 10.7856 7.0889 5.2968 7.7012 6.1909 12.0775 4.71 10.6967 5.2888 12.0856 8.2552 9.9229 6.1909 5.2888 6.6858 6.8435 11.765 6.4681 11.6544 7.4725 7.7114 4.2579 12.8098 3.7953 9.7053 4.2754 5.6906 4.4894 6.5085 6.709 3.5945 12.5461 3.5156 8.6748 5.6651 4.7986 5.6546 3.0892 3.7273 2.7387 2 2.7112 3.6743 5.2065 12.9198 8.7075 11.8465 5.38 4.2666 13.6454 13.6079 9.7274 11.3893 6.3194 3.5008 4.6136 4.0927 14.6041 14.5804 13.4122 13.3237 10.6558 10.3954 11.8337 6.4928 2.561 4.7871 3.1528 15.3297 15.2685 14.1378 14.0118 11.3726 5.7266 2.3869 15.0965 14.9842 8.3358 8.7468 12.2443 11.2532 6.7944 3.6087 4.0311 4.5675 14.7487 14.7566 12.8178 12.7208 11.0091 10.1836 12.4537 7.0753 2.0862 4.312 3.0448 15.9241 15.8714 13.9933 13.8355 11.7259 5.8342 1.8042 15.5464 15.4108 -2.0705 0.8889 -2.2637 2.2588 -1.583 3.4587 -0.2165 2.0495 0.2835 3.068 -0.7169 2.7706 0.2835 1.3043 1.2835 3.3979 -1.258 1.2786 -0.2233 3.4917 1.2835 1.8182 -0.2511 0.2627 1.7835 2.7274 -1.3651 0.3099 2.825 1.7904 4.4372 -1.7858 1.8488 0.9883 4.408 -1.2649 2.908 -2.3973 -1.5875 3.3528 2.832 4.2574 -1.5207 1.8924 -2.7959 -0.6389 -3.0934 -4.1362 -1.2886 3.6928 0.5122 4.6982 3.0969 4.5646 -2.3041 -5.5231 -3.81 -0.4992 4.7275 2.3759 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63 64 65 65 66 67 68 69 75 75 76 76 77 77 78 78 79 79 80 80 81 82 83 84 85 86 87 88 90 91 92 93 94 95 96 97 98 99 17 18 19 20 5 6 21 23 22 24 25 30 26 31 27 32 28 33 34 36 35 37 22 25 26 24 27 28 29 29 38 39 40 34 41 35 42 36 45 37 46 51 52 49 50 39 47 48 41 42 53 54 47 55 48 56 57 57 55 58 56 59 58 60 59 61 54 60 61 63 64 62 67 68 65 66 63 64 69 70 66 67 68 69 70 70 81 83 82 84 85 87 86 88 89 90 89 91 92 93 94 95 96 97 98 99 100 100 101 102 101 102 103 104 103 104 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6630 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371E07F38000000000000000000000018300001020408103060C1830408000000015400001E00000000000E88A19802300882000400A80320F20C00020000200000088801A008980A26B280B11883300024C00108A80798E8E88F80000200000000000000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,64R)-5,64-bis(benzhydrylideneamino)-3,66-dioxapentatriacontacyclo[66.3.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.073,74]tetraheptaconta-1(72),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,70,73-hentriacontaene-4,65-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,64R)-5,64-bis[(diphenylmethylene)amino]-3,66-dioxapentatriacontacyclo[66.3.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.073,74]tetraheptaconta-1(72),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,70,73-hentriacontaene-4,65-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>S</I>,64<I>R</I>)-5,64-bis(benzhydrylideneamino)-3,66-dioxapentatriacontacyclo[66.3.1.1<SUP>9,26</SUP>.1<SUP>11,15</SUP>.0<SUP>5,30</SUP>.0<SUP>6,30</SUP>.0<SUP>6,44</SUP>.0<SUP>7,27</SUP>.0<SUP>8,45</SUP>.0<SUP>10,47</SUP>.0<SUP>12,49</SUP>.0<SUP>13,51</SUP>.0<SUP>14,18</SUP>.0<SUP>16,25</SUP>.0<SUP>17,22</SUP>.0<SUP>19,52</SUP>.0<SUP>20,54</SUP>.0<SUP>21,57</SUP>.0<SUP>23,58</SUP>.0<SUP>24,28</SUP>.0<SUP>29,59</SUP>.0<SUP>31,60</SUP>.0<SUP>32,43</SUP>.0<SUP>33,62</SUP>.0<SUP>34,42</SUP>.0<SUP>35,39</SUP>.0<SUP>36,63</SUP>.0<SUP>36,64</SUP>.0<SUP>37,53</SUP>.0<SUP>38,50</SUP>.0<SUP>40,48</SUP>.0<SUP>41,46</SUP>.0<SUP>55,63</SUP>.0<SUP>56,61</SUP>.0<SUP>73,74</SUP>]tetraheptaconta-1(72),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,70,73-hentriacontaene-4,65-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,64R)-5,64-bis(benzhydrylideneamino)-3,66-dioxapentatriacontacyclo[66.3.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.073,74]tetraheptaconta-1(72),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,70,73-hentriacontaene-4,65-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,64R)-5,64-bis[(diphenylmethylidene)amino]-3,66-dioxapentatriacontacyclo[66.3.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.073,74]tetraheptaconta-1(72),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,70,73-hentriacontaene-4,65-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,64R)-5,64-bis(benzhydrylideneamino)-3,66-dioxapentatriacontacyclo[66.3.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.073,74]tetraheptaconta-1(72),7(27),8,10(47),11,13(51),14,16,18,20,22,24(28),25,29(59),31(60),32(43),33(62),34(42),35(39),37,40(48),41(46),44,49,52,54,56(61),57,68,70,73-hentriacontaene-4,65-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C98H28N2O4/c101-91-97(99-89(29-16-5-1-6-17-29)30-18-7-2-8-19-30)93-81-65-54-43-36-37-41-34-33-38-35-39(34)50-59-48(41)55-44(37)46-45(43)56-53-57(46)68-66(55)82-70(59)72-61(50)52-42(35)51-60-49(38)58(47(54)40(33)36)69(81)71(60)83-73-62(51)63(52)74-78-77(73)87(95(83,93)97)79-75(85(93)67(56)65)64(53)76-80(79)88(78)96(84(72)74)94(82,86(68)76)98(96,92(102)104-26-28-15-13-14-27(24-28)25-103-91)100-90(31-20-9-3-10-21-31)32-22-11-4-12-23-32/h1-24H,25-26H2/t93?,94?,95?,96?,97-,98+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HPIZKQYXASZWAB-JZPVYNEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 22.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1297.20826221 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C98H28N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1297.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=CC(=CC=C2)COC(=O)C3(C45C36C7=C8C9=C2C3=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%16=C%16C%14=C%14C%13=C%13C%21=C%12C%10=C%10C2=C2C8=C6C6=C8C2=C%10C%21=C2C8=C8C6=C4C4=C(C%20=C%16C6=C%14C%10(C%132C%10(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C8=C46)C5=C%19C7=C%18C9=C3C%17=C%15%11)N=C(C1=CC=CC=C1)C1=CC=CC=C1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=CC(=CC=C2)COC(=O)[C@@]3(C45C36C7=C8C9=C2C3=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%16=C%16C%14=C%14C%13=C%13C%21=C%12C%10=C%10C2=C2C8=C6C6=C8C2=C%10C%21=C2C8=C8C6=C4C4=C(C%20=C%16C6=C%14C%10(C%132[C@]%10(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C8=C46)C5=C%19C7=C%18C9=C3C%17=C%15%11)N=C(C1=CC=CC=C1)C1=CC=CC=C1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1296.20490738 104 6 2 4 0 0 0 0 1 -1