16151337 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 2 2 3 4 5 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 31 32 33 33 34 35 35 36 37 38 41 41 42 42 43 44 45 45 46 46 47 47 48 48 49 49 50 50 51 52 53 54 55 56 57 58 58 59 60 60 61 61 62 63 64 65 66 66 67 68 69 70 71 71 71 72 74 74 74 75 75 75 76 76 76 77 77 77 78 78 78 79 79 80 80 81 81 81 82 82 82 83 83 84 84 85 86 39 77 40 78 37 38 39 40 10 12 13 14 9 11 15 19 11 16 20 12 21 22 37 39 38 40 17 23 18 24 17 25 18 26 18 29 33 30 34 27 35 28 36 27 31 28 32 29 31 30 32 41 42 45 46 43 44 34 47 48 36 49 50 71 74 43 53 44 54 51 52 51 55 52 56 55 57 56 57 53 58 54 59 60 61 62 63 64 65 66 59 67 68 62 64 63 65 67 68 69 70 69 70 72 73 72 73 75 87 88 73 76 89 90 79 91 92 80 93 94 81 95 96 82 97 98 83 84 85 86 99 100 101 102 103 104 85 105 86 106 107 108 1 1 1 1 2 2 2 2 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 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 2 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 8 9 11 15 19 3 1 9 8 11 16 20 3 1 12 7 10 38 40 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 4.795 10.2467 6.2336 10.9773 6.2302 8.5172 8.5774 6.3526 7.2187 8.6215 6.3524 9.4647 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 6.8316 10.6209 4.8558 8.2228 5.4346 9.8847 5.4346 6.3367 7.8011 9.8192 6.9433 10.449 5.7925 9.4095 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 3.235 7.8572 3.8731 8.5438 2.8845 6.8548 3.6818 2.1458 2.7984 2.8569 5.8109 7.8134 2.2777 2 11.2256 8.8419 11.6865 4.2351 10.1915 9.8857 11.7676 3.2376 11.0286 10.4854 10.8001 11.113 11.4578 7.2916 8.0629 11.8447 10.7281 8.4789 8.8662 12.2747 11.088 4.8013 4.0847 9.9477 9.5878 3.1939 2.6192 3.2814 11.3678 11.5477 10.6895 9.9939 11.2044 10.6349 12.0062 -1.0306 3.6624 -3.3676 2.5853 -0.0609 3.5669 1.6557 -0.7882 -1.2882 2.6547 -1.7886 2.117 1.7533 0.7465 0.2118 -0.7882 0.7118 0.2118 -1.295 -2.3297 3.3655 1.9963 2.2811 0.2326 0.7187 -1.3228 3.1857 0.9778 -0.0834 -2.4368 1.7603 -0.809 -2.3366 -2.8574 4.3802 2.8856 -2.6632 1.7362 -0.96 3.1155 3.493 -0.9817 2.0252 -1.6899 -0.5595 -3.469 -2.3603 -3.8676 4.9117 0.8306 1.3042 -2.6592 4.4937 -0.2137 -1.5709 -4.1651 -3.3758 5.0133 4.64 0.3683 -5.2079 3.2689 -4.3625 -2.1179 -4.8817 -3.7259 -1.2853 -4.266 -3.1332 -4.9641 -3.2606 -2.2953 -3.2653 1.0214 -3.4978 0.0719 -0.202 4.6609 -3.342 -0.9804 -0.2726 5.2079 -2.5331 -2.8148 -1.7456 -1.9894 -3.5954 -2.693 1.0544 0.6515 -4.0005 -2.8783 -0.1241 -0.0901 0.0506 0.3994 5.231 4.5198 0.3458 -0.3164 -0.8911 4.6889 5.5471 5.727 -2.1552 -3.2848 -1.3508 -2.2786 3 3 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 9 12 13 13 14 14 15 15 16 16 17 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 31 32 33 33 34 35 35 36 41 41 42 42 43 44 45 45 46 46 47 47 48 48 49 49 50 50 51 52 53 54 55 56 57 58 58 59 60 60 61 61 62 63 64 65 66 66 67 68 69 70 72 79 79 80 80 83 84 19 20 40 17 23 18 24 17 25 18 26 18 29 33 30 34 27 35 28 36 27 31 28 32 29 31 30 32 41 42 45 46 43 44 34 47 48 36 49 50 43 53 44 54 51 52 51 55 52 56 55 57 56 57 53 58 54 59 60 61 62 63 64 65 66 59 67 68 62 64 63 65 67 68 69 70 69 70 72 73 72 73 73 83 84 85 86 85 86 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4900 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 00000371E07C3800000000000000000000001830000183060C103060C1830608000000015400001A00000000000E04A098023208C00004008802A0D2080002000020000008880100008808203688111082200024A00008880788C8F08FC0000200001000008000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl (5S)-4,66-dioxopentatriacontacyclo[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-5,65-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-4,66-dioxopentatriacontacyclo[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-5,65-dicarboxylic acid diethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl (5<I>S</I>)-4,66-dioxopentatriacontacyclo[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-5,65-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl (5S)-4,66-dioxopentatriacontacyclo[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-5,65-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 diethyl (5S)-4,66-bis(oxidanylidene)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-5,65-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S)-4,66-diketopentatriacontacyclo[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-5,65-dicarboxylic acid diethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C80H22O6/c1-3-85-73(83)75-15(81)11-9-13-5-7-14(8-6-13)10-12-16(82)76(74(84)86-4-2)78-67-53-45-34-26-19-17-18-20-25(19)38(45)46-35-27(20)24-29-22(18)31-30-21(17)28-23(26)32-39-47-36(28)41(30)51-52-42(31)37(29)48-40-33(24)44(35)56-60-50(40)62-58(48)66(52)77(75)65(51)57(47)61-49(39)59(55(67)43(32)34)69(78)63-64(72(62)80(75,77)71(61)63)70(60)79(76,78)68(56)54(46)53/h5-8H,3-4,9-12H2,1-2H3/t75-,76?,77?,78?,79?,80?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 STHCOIUVQWTCEL-MZXCYIOGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 13.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1078.14163842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C80H22O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1079.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C12C(=O)CCC3=CC=C(CCC(=O)C4(C56C47C8=C9C4=C%10C%11=C%12C4=C4C%13=C%14C%15=C%16C11C22C%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%235)C8=C%10%11)C6=C(C%16=C7C9=C4%15)C1=C%22C1=C%21C%18=C%13C%14=C21)C(=O)OCC)C=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)[C@]12C(=O)CCC3=CC=C(CCC(=O)C4(C56C47C8=C9C4=C%10C%11=C%12C4=C4C%13=C%14C%15=C%16C11C22C%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%235)C8=C%10%11)C6=C(C%16=C7C9=C4%15)C1=C%22C1=C%21C%18=C%13C%14=C21)C(=O)OCC)C=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 86.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1078.14163842 86 3 1 2 0 0 0 0 1 -1