16149482 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 8 8 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 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 2 2 3 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 29 29 30 30 31 31 32 32 33 34 35 36 37 37 38 39 40 41 42 43 43 44 44 45 46 47 48 49 49 50 50 51 51 52 52 55 55 56 56 57 58 59 60 61 62 63 64 65 66 67 68 69 71 71 72 72 73 73 73 74 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 102 103 104 53 73 54 74 53 54 11 71 12 72 9 11 13 17 10 12 14 18 11 15 19 12 16 20 53 54 21 23 22 24 25 29 26 30 27 31 28 32 33 35 34 36 25 37 26 38 27 39 28 40 41 42 43 44 33 47 34 48 35 49 36 50 55 56 51 52 38 40 39 42 41 45 46 46 57 45 58 47 48 59 60 57 61 58 62 61 63 62 64 63 65 64 66 60 59 65 66 67 68 69 70 68 67 70 69 70 75 76 77 78 79 105 106 80 107 108 81 83 82 84 85 87 86 88 89 90 91 92 93 109 94 110 95 111 96 112 97 113 98 114 99 115 100 116 91 117 92 118 119 120 101 121 102 122 101 123 102 124 103 125 104 126 103 127 104 128 129 130 131 132 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 2 1 1 2 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 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 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 53 2 1 12 6 8 10 54 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 7.6397 12.8576 6.0998 13.6724 5.6197 12.2824 7.0729 11.2329 6.2068 11.8262 6.2066 12.2772 7.9389 10.2306 6.2068 11.7503 7.0889 11.0142 5.2968 12.7312 7.9389 10.4751 8.8328 9.2364 7.0729 11.0386 8.077 7.7012 5.2968 8.398 6.1909 9.9388 4.71 6.5085 5.2888 12.8168 8.8328 9.7389 9.7389 8.4316 7.0889 10.2749 8.2552 6.6858 6.1909 9.9229 5.2888 7.7114 6.4681 8.8581 4.2579 2 6.8144 12.7133 3.7953 5.6546 7.4725 5.6906 4.2754 6.709 4.4894 3.7273 3.5945 3.6743 3.5156 5.6651 4.7986 3.0892 2.7387 2.7112 4.6251 13.151 8.6112 12.6977 4.0382 3.8154 13.1562 14.0144 9.6451 12.2472 4.4459 2.9023 3.0435 3.919 12.2927 14.883 14.0248 14.0092 10.652 10.4945 11.5451 11.3622 3.859 2.0927 2.4566 3.1094 12.2979 15.7464 14.03 14.8726 2.8644 2.1962 13.1665 15.7412 8.1756 8.7382 13.0949 12.1058 5.0626 2.8381 2.7907 4.4852 11.7542 14.8862 14.5601 13.4707 10.884 10.1713 11.9342 11.0576 4.1118 1.5266 1.8399 3.1736 11.7626 16.285 14.5685 14.8694 2.5005 1.6943 13.1698 16.2766 -3.0912 -0.0271 -3.165 1.2817 -0.8173 2.9377 -1.1266 1.855 -0.6266 0.9923 -1.627 1.9377 -0.6266 2.158 0.3734 -0.0521 -2.1681 2.8863 -1.1334 1.5026 0.3734 1.1394 -1.1612 2.4878 0.8734 -0.82 -2.2752 3.5272 0.8803 -4.2009 -2.6958 3.0582 0.0782 -6.4332 -2.175 2.538 0.9081 0.3943 -0.6474 1.8173 1.915 -1.5283 -3.3074 3.3474 2.4427 -2.4976 1.9219 -5.0463 -3.7059 3.1924 -2.1987 -1.1236 -2.4655 0.9984 -0.3978 -5.8414 -4.0035 3.6546 2.1869 -4.72 -3.2142 3.4305 -1.4093 -3.6162 1.4659 -4.8024 -4.2146 0.5299 -1.9563 -2.9716 -0.9208 3.4332 -3.4499 -1.0503 -0.1111 -1.5077 4.4332 2.9288 -3.5108 -1.9829 0.802 -1.1001 -0.2146 -2.5024 4.9377 3.4242 4.9287 1.9288 -3.2686 -2.9714 -2.7442 -2.4618 1.6116 -1.687 0.5951 -3.0894 5.9377 2.9198 5.9287 1.4243 1.5082 -2.6817 6.4332 1.9198 -3.8911 -2.8431 -1.5264 -0.8656 0.8661 -0.4835 -0.7807 -2.7551 4.6305 4.0442 4.6159 1.6216 -3.8436 -2.4423 -3.2269 -1.9218 2.1778 -1.4343 0.531 -3.706 6.2505 3.227 6.2359 0.8043 2.0102 -3.0456 7.0532 1.607 3 3 3 3 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 8 9 10 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 28 29 29 30 30 31 31 32 32 33 34 35 36 37 37 38 39 40 41 42 43 43 44 44 45 46 47 48 49 49 50 50 51 51 52 52 55 55 56 56 57 58 59 60 61 62 63 64 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 89 90 93 94 95 96 97 98 99 100 17 18 19 20 5 6 21 23 22 24 25 29 26 30 27 31 28 32 33 35 34 36 25 37 26 38 27 39 28 40 41 42 43 44 33 47 34 48 35 49 36 50 55 56 51 52 38 40 39 42 41 45 46 46 57 45 58 47 48 59 60 57 61 58 62 61 63 62 64 63 65 64 66 60 59 65 66 67 68 69 70 68 67 70 69 70 81 83 82 84 85 87 86 88 89 90 91 92 93 94 95 96 97 98 99 100 91 92 101 102 101 102 103 104 103 104 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5820 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 00000371E07F38000000000000000000000018300001830408103060C1830608000000015400001E00000000000E88A198023008C2000400A80320F20C00020000200000088801A008980A26B280B11983300024C00108A80798C8F08FC0000200001000008000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,49R)-5,49-bis(benzhydrylideneamino)-3,51-dioxapentatriacontacyclo[51.2.2.26,8.214,17.218,21.223,25.15,6.19,12.116,19.126,29.010,28.011,31.013,33.015,34.020,38.022,39.024,41.030,44.032,45.035,46.037,47.040,48.043,48.047,49.27,65.262,64.160,61.027,67.036,63.042,58.059,68.066,70.069,73.069,74.071,72]tetraheptaconta-1(56),7(71),8(67),9(66),10,12,14,16,18,20,22(39),23(60),24,26,28,30,32(45),33,35(46),36(63),37,40,42(58),43,53(57),54,59(68),61(74),62(73),64(72),65(70)-hentriacontaene-4,50-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,49R)-5,49-bis[(diphenylmethylene)amino]-3,51-dioxapentatriacontacyclo[51.2.2.26,8.214,17.218,21.223,25.15,6.19,12.116,19.126,29.010,28.011,31.013,33.015,34.020,38.022,39.024,41.030,44.032,45.035,46.037,47.040,48.043,48.047,49.27,65.262,64.160,61.027,67.036,63.042,58.059,68.066,70.069,73.069,74.071,72]tetraheptaconta-1(56),7(71),8(67),9(66),10,12,14,16,18,20,22(39),23(60),24,26,28,30,32(45),33,35(46),36(63),37,40,42(58),43,53(57),54,59(68),61(74),62(73),64(72),65(70)-hentriacontaene-4,50-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>S</I>,49<I>R</I>)-5,49-bis(benzhydrylideneamino)-3,51-dioxapentatriacontacyclo[51.2.2.2<SUP>6,8</SUP>.2<SUP>14,17</SUP>.2<SUP>18,21</SUP>.2<SUP>23,25</SUP>.1<SUP>5,6</SUP>.1<SUP>9,12</SUP>.1<SUP>16,19</SUP>.1<SUP>26,29</SUP>.0<SUP>10,28</SUP>.0<SUP>11,31</SUP>.0<SUP>13,33</SUP>.0<SUP>15,34</SUP>.0<SUP>20,38</SUP>.0<SUP>22,39</SUP>.0<SUP>24,41</SUP>.0<SUP>30,44</SUP>.0<SUP>32,45</SUP>.0<SUP>35,46</SUP>.0<SUP>37,47</SUP>.0<SUP>40,48</SUP>.0<SUP>43,48</SUP>.0<SUP>47,49</SUP>.2<SUP>7,65</SUP>.2<SUP>62,64</SUP>.1<SUP>60,61</SUP>.0<SUP>27,67</SUP>.0<SUP>36,63</SUP>.0<SUP>42,58</SUP>.0<SUP>59,68</SUP>.0<SUP>66,70</SUP>.0<SUP>69,73</SUP>.0<SUP>69,74</SUP>.0<SUP>71,72</SUP>]tetraheptaconta-1(56),7(71),8(67),9(66),10,12,14,16,18,20,22(39),23(60),24,26,28,30,32(45),33,35(46),36(63),37,40,42(58),43,53(57),54,59(68),61(74),62(73),64(72),65(70)-hentriacontaene-4,50-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,49R)-5,49-bis(benzhydrylideneamino)-3,51-dioxapentatriacontacyclo[51.2.2.26,8.214,17.218,21.223,25.15,6.19,12.116,19.126,29.010,28.011,31.013,33.015,34.020,38.022,39.024,41.030,44.032,45.035,46.037,47.040,48.043,48.047,49.27,65.262,64.160,61.027,67.036,63.042,58.059,68.066,70.069,73.069,74.071,72]tetraheptaconta-1(56),7(71),8(67),9(66),10,12,14,16,18,20,22(39),23(60),24,26,28,30,32(45),33,35(46),36(63),37,40,42(58),43,53(57),54,59(68),61(74),62(73),64(72),65(70)-hentriacontaene-4,50-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,49R)-5,49-bis[(diphenylmethylidene)amino]-3,51-dioxapentatriacontacyclo[51.2.2.26,8.214,17.218,21.223,25.15,6.19,12.116,19.126,29.010,28.011,31.013,33.015,34.020,38.022,39.024,41.030,44.032,45.035,46.037,47.040,48.043,48.047,49.27,65.262,64.160,61.027,67.036,63.042,58.059,68.066,70.069,73.069,74.071,72]tetraheptaconta-1(56),7(71),8(67),9(66),10,12,14,16,18,20,22(39),23(60),24,26,28,30,32(45),33,35(46),36(63),37,40,42(58),43,53(57),54,59(68),61(74),62(73),64(72),65(70)-hentriacontaene-4,50-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,49R)-5,49-bis(benzhydrylideneamino)-3,51-dioxapentatriacontacyclo[51.2.2.26,8.214,17.218,21.223,25.15,6.19,12.116,19.126,29.010,28.011,31.013,33.015,34.020,38.022,39.024,41.030,44.032,45.035,46.037,47.040,48.043,48.047,49.27,65.262,64.160,61.027,67.036,63.042,58.059,68.066,70.069,73.069,74.071,72]tetraheptaconta-1(56),7(71),8(67),9(66),10,12,14,16,18,20,22(39),23(60),24,26,28,30,32(45),33,35(46),36(63),37,40,42(58),43,53(57),54,59(68),61(74),62(73),64(72),65(70)-hentriacontaene-4,50-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C98H28N2O4/c101-91-97(99-89(29-13-5-1-6-14-29)30-15-7-2-8-16-30)93-81-65-49-37-35-33-34-36-38-40-45-55-43(36)53(41(33)49)69(81)71(55)83-73-57(45)48-52(40)68-66-50(38)42(34)54-44(35)56-46-39(37)51-47-58(46)74-78-62-59(47)75(85(93)67(51)65)79-63(62)64-61(77(73)87(79)95(83,93)97)60(48)76-80(64)88(78)96-84(74)72(56)70(54)82(66)94(96,86(68)76)98(96,92(102)104-26-28-23-21-27(22-24-28)25-103-91)100-90(31-17-9-3-10-18-31)32-19-11-4-12-20-32/h1-24H,25-26H2/t93?,94?,95?,96?,97-,98+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QZEUEWKXPAHXLB-JZPVYNEDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 22.7 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=C(COC(=O)C3(C45C36C7=C8C9=C3C%10=C%11C%12=C9C9=C7C7=C6C6=C%13C%14=C%15C6=C4C4=C6C%15=C%15C%16=C6C6=C%17C(=C%10C%10=C%11C%11=C%18C%12=C9C9=C7C%13=C7C9=C%18C9%12C%11=C%11C%10=C%17C%16=C%11C%10=C%15C%14=C7C%109C%12(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C1=C6C4=C5C8=C13)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=CC=C(COC(=O)[C@]3(C45C36C7=C8C9=C3C%10=C%11C%12=C9C9=C7C7=C6C6=C%13C%14=C%15C6=C4C4=C6C%15=C%15C%16=C6C6=C%17C(=C%10C%10=C%11C%11=C%18C%12=C9C9=C7C%13=C7C9=C%18C9%12C%11=C%11C%10=C%17C%16=C%11C%10=C%15C%14=C7C%109[C@@]%12(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C1=C6C4=C5C8=C13)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C=C2 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