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91 91 92 92 92 43 81 44 82 43 44 87 91 88 92 9 11 13 17 10 12 14 18 11 15 19 12 16 20 38 43 39 44 21 23 22 24 25 30 26 31 27 32 28 33 34 36 35 37 22 25 26 24 27 28 29 29 40 41 42 34 45 35 46 36 47 37 48 53 54 51 52 73 74 75 76 41 49 50 45 46 55 56 49 57 50 58 59 59 57 60 58 61 60 62 61 63 56 62 63 65 66 64 69 70 67 68 65 66 71 72 68 69 70 71 72 72 77 93 78 94 79 95 80 96 83 97 83 98 84 99 84 100 85 101 102 86 103 104 105 106 87 89 88 90 90 89 107 108 109 110 111 112 113 114 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 2 2 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 1 2 1 2 1 1 1 2 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 2 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 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 7 9 38 43 1 1 12 8 39 10 44 2 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 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13.8621 10.6417 11.5777 9.7084 9.8715 10.733 13.1028 13.5117 12.7361 -1.9069 1.2455 -2.005 2.613 -2.874 -2.1895 -0.0146 2.2514 0.4854 3.2699 -0.515 2.9725 0.4854 1.5062 1.4854 3.5998 -1.0561 1.4806 -0.0214 3.6936 1.4854 2.0201 -0.0492 0.4646 1.9854 2.9293 -1.1632 0.5118 3.0269 1.9923 4.6392 -1.5838 2.0507 1.1902 4.6099 -1.063 3.11 0.3947 3.6606 -2.1954 -1.3856 3.5547 -1.316 2.1757 3.0339 4.4593 -2.594 -0.437 -2.8915 -3.9343 -1.0867 3.8947 0.7141 4.9002 3.2988 4.7666 -2.1022 -5.3212 -3.6081 -0.2973 4.9294 2.5779 4.9723 -3.6905 -3.1026 -4.7294 1.6419 4.5425 -0.8443 -0.0117 -1.8596 -2.5042 0.4901 1.2091 4.6331 3.3763 1.3999 2.1189 5.3212 4.0645 -2.2296 0.2735 2.2143 5.0369 -2.2524 -0.6448 -1.9731 -1.51 -2.0814 -1.419 -3.7003 -1.8938 -0.0148 1.15 4.8094 2.7734 1.459 2.6238 5.9241 3.8882 -2.6803 -1.6197 -0.1506 0.3828 2.7783 5.4636 -2.6551 -1.8668 -3.3511 -4.2126 -4.0495 -2.486 -1.7104 -1.3015 3 3 3 3 6 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 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 23 23 24 25 26 27 28 29 30 30 31 31 32 32 33 33 34 35 36 37 38 38 39 39 40 40 41 42 42 45 46 47 47 48 48 49 50 51 51 52 52 53 53 54 54 55 55 56 57 58 59 60 61 62 63 64 64 65 66 67 67 68 69 70 71 73 74 75 76 77 78 79 80 85 85 86 86 87 88 17 18 19 20 38 39 21 23 22 24 25 30 26 31 27 32 28 33 34 36 35 37 22 25 26 24 27 28 29 29 40 41 42 34 45 35 46 36 47 37 48 53 54 51 52 73 74 75 76 41 49 50 45 46 55 56 49 57 50 58 59 59 57 60 58 61 60 62 61 63 56 62 63 65 66 64 69 70 67 68 65 66 71 72 68 69 70 71 72 72 77 78 79 80 83 83 84 84 87 89 88 90 90 89 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6180 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07C38000000000000000000000018300001020408103060C1020408000000015000001A00000000000E04A09802320E80000400880220D208000208002020000888010608880C273284351A82302025C01108A807C8C8F08FC1000100000800008200020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R,64S)-69,71-dimethoxy-5,64-diphenyl-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),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),57,68,71,73-hentriacontaene-4,65-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R,64S)-69,71-dimethoxy-5,64-diphenyl-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),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),57,68,71,73-hentriacontaene-4,65-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>R</I>,64<I>S</I>)-69,71-dimethoxy-5,64-diphenyl-3,66-dioxapentatriacontacyclo[66.2.2.2<SUP>9,11</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>15,73</SUP>.0<SUP>26,74</SUP>]tetraheptaconta-1(70),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),57,68,71,73-hentriacontaene-4,65-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R,64S)-69,71-dimethoxy-5,64-diphenyl-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),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),57,68,71,73-hentriacontaene-4,65-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R,64S)-69,71-dimethoxy-5,64-diphenyl-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),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),57,68,71,73-hentriacontaene-4,65-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R,64S)-69,71-dimethoxy-5,64-diphenyl-3,66-dioxapentatriacontacyclo[66.2.2.29,11.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.015,73.026,74]tetraheptaconta-1(70),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),57,68,71,73-hentriacontaene-4,65-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C86H22O6/c1-89-21-13-18-16-92-80(88)82(20-11-7-4-8-12-20)84-72-56-45-34-27-26-30-23-24-29-25-28(23)39-48-37(30)44-33(26)35-36(34)47-43-46(35)57-55(44)71-59(48)61-50(39)41-32(25)42-51-40(29)49(38(45)31(24)27)60(72)62(51)74-64-53(42)52(41)63-67-68(64)78(86(74,82)84)70-66(76(84)58(47)56)54(43)65-69(70)77(67)85(73(61)63)81(83(71,85)75(57)65,19-9-5-3-6-10-19)79(87)91-15-17(21)14-22(18)90-2/h3-14H,15-16H2,1-2H3/t81-,82+,83?,84?,85?,86? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UKHVSEZVXMJKSG-NJFPBKJXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 16.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1150.14163842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C86H22O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1151.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1COC(=O)C3(C45C36C7=C8C9=C1C3=C%10C%11=C%12C%13=C%14C%15=C%12C3=C9C3=C7C7=C4C4=C9C%12=C%16C%17=C%18C%19=C%16C4=C5C4=C5C6=C8C6=C1C1=C%10C8=C%11C%10=C%13C(=C%12C%14=C9C7=C%153)C%17=C%10C3=C8C78C1(C6=C5C(=C%194)C7=C%183)C8(C(=O)OC2)C1=CC=CC=C1)C1=CC=CC=C1)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C1COC(=O)[C@@]3(C45C36C7=C8C9=C1C3=C%10C%11=C%12C%13=C%14C%15=C%12C3=C9C3=C7C7=C4C4=C9C%12=C%16C%17=C%18C%19=C%16C4=C5C4=C5C6=C8C6=C1C1=C%10C8=C%11C%10=C%13C(=C%12C%14=C9C7=C%153)C%17=C%10C3=C8C78C1(C6=C5C(=C%194)C7=C%183)[C@]8(C(=O)OC2)C1=CC=CC=C1)C1=CC=CC=C1)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1150.14163842 92 6 2 4 0 0 0 0 1 -1