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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 40 40 41 42 45 45 46 46 47 48 49 49 50 50 51 51 52 52 53 53 54 55 56 57 58 59 60 61 62 62 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 90 91 92 93 94 95 96 97 98 99 100 105 106 107 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 93 94 95 96 97 98 99 100 92 105 92 106 101 102 101 102 103 104 103 104 107 108 108 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7170 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 00000371E07F38000000000000000000000018300001020408103060C1830408000000C15400001E00000000000E88A198023008C2000400A80320F20C00020000200000088801A008980A26B280B11883300024C00108A80798E8F88FC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,64R)-5,64-bis(benzhydrylideneamino)-3,66-dioxahexatriacontacyclo[66.7.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.069,74.077,78]octaheptaconta-1(75),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(76),69,71,73,77-tritriacontaene-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-dioxahexatriacontacyclo[66.7.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.069,74.077,78]octaheptaconta-1(75),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(76),69,71,73,77-tritriacontaene-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-dioxahexatriacontacyclo[66.7.1.1<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>69,74</SUP>.0<SUP>77,78</SUP>]octaheptaconta-1(75),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(76),69,71,73,77-tritriacontaene-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-dioxahexatriacontacyclo[66.7.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.069,74.077,78]octaheptaconta-1(75),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(76),69,71,73,77-tritriacontaene-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-dioxahexatriacontacyclo[66.7.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.069,74.077,78]octaheptaconta-1(75),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(76),69,71,73,77-tritriacontaene-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-dioxahexatriacontacyclo[66.7.1.19,26.111,15.05,30.06,30.06,44.07,27.08,45.010,47.012,49.013,51.014,18.016,25.017,22.019,52.020,54.021,57.023,58.024,28.029,59.031,60.032,43.033,62.034,42.035,39.036,63.036,64.037,53.038,50.040,48.041,46.055,63.056,61.069,74.077,78]octaheptaconta-1(75),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(76),69,71,73,77-tritriacontaene-4,65-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C102H30N2O4/c105-95-101(103-93(30-15-5-1-6-16-30)31-17-7-2-8-18-31)97-85-69-58-47-40-41-45-38-37-42-39-43(38)54-63-52(45)59-48(41)50-49(47)60-57-61(50)72-70(59)86-74(63)76-65(54)56-46(39)55-64-53(42)62(51(58)44(37)40)73(85)75(64)87-77-66(55)67(56)78-82-81(77)91(99(87,97)101)83-79(89(97)71(60)69)68(57)80-84(83)92(82)100(88(76)78)98(86,90(72)80)102(100,104-94(32-19-9-3-10-20-32)33-21-11-4-12-22-33)96(106)108-28-35-26-29(27-107-95)25-34-23-13-14-24-36(34)35/h1-26H,27-28H2/t97?,98?,99?,100?,101-,102+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LAJNTQRJERXUST-PXPMFADISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 23.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1347.22391228 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C102H30N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1347.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=CC3=CC=CC=C3C(=C2)COC(=O)C4(C56C47C8=C9C2=C3C4=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%10C3=C3C9=C7C7=C9C3=C%10C%21=C3C9=C9C7=C5C5=C(C%20=C%16C7=C%14C%10(C%133C%10(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C9=C57)C6=C%19C8=C%18C2=C4C%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=CC3=CC=CC=C3C(=C2)COC(=O)[C@@]4(C56C47C8=C9C2=C3C4=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%10C3=C3C9=C7C7=C9C3=C%10C%21=C3C9=C9C7=C5C5=C(C%20=C%16C7=C%14C%10(C%133[C@]%10(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)C9=C57)C6=C%19C8=C%18C2=C4C%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 1346.22055744 108 6 2 4 0 0 0 0 1 -1