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31 28 32 18 33 34 20 35 36 25 37 26 38 27 39 28 40 41 42 43 44 30 45 46 32 47 48 51 53 52 54 51 55 52 56 53 57 54 58 55 59 56 60 57 61 58 62 59 63 60 64 61 65 62 66 63 65 64 66 71 72 52 55 56 59 60 63 64 66 77 79 78 80 83 84 85 86 87 88 87 88 91 93 92 94 95 96 97 98 99 100 99 100 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4020 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07C3800000000000000000000000000000183060C183060C1830000000000815400001A00000000000E14A098023008C0000400C81220D2080802000020000008880100008808243280351082300024C00108A80788C8F08FC0000200001000008000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,46-diphenyl-49,64-dioxahexatriacontacyclo[36.26.7.521,44.25,7.224,27.252,55.258,61.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14.010,25.011,22.012,20.013,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.028,87.030,85.035,88.041,81.043,86.048,80.072,75.073,82.074,83.080,84]octaoctaconta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriacontaen-56-yne-50,63-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,46-diphenyl-49,64-dioxahexatriacontacyclo[36.26.7.521,44.25,7.224,27.252,55.258,61.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14.010,25.011,22.012,20.013,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.028,87.030,85.035,88.041,81.043,86.048,80.072,75.073,82.074,83.080,84]octaoctaconta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriacontaen-56-yne-50,63-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,46-diphenyl-49,64-dioxahexatriacontacyclo[36.26.7.5<SUP>21,44</SUP>.2<SUP>5,7</SUP>.2<SUP>24,27</SUP>.2<SUP>52,55</SUP>.2<SUP>58,61</SUP>.1<SUP>19,69</SUP>.1<SUP>36,65</SUP>.1<SUP>39,70</SUP>.1<SUP>67,71</SUP>.0<SUP>5,65</SUP>.0<SUP>6,15</SUP>.0<SUP>8,26</SUP>.0<SUP>9,14</SUP>.0<SUP>10,25</SUP>.0<SUP>11,22</SUP>.0<SUP>12,20</SUP>.0<SUP>13,17</SUP>.0<SUP>16,66</SUP>.0<SUP>18,68</SUP>.0<SUP>23,44</SUP>.0<SUP>29,34</SUP>.0<SUP>31,42</SUP>.0<SUP>32,40</SUP>.0<SUP>33,37</SUP>.0<SUP>28,87</SUP>.0<SUP>30,85</SUP>.0<SUP>35,88</SUP>.0<SUP>41,81</SUP>.0<SUP>43,86</SUP>.0<SUP>48,80</SUP>.0<SUP>72,75</SUP>.0<SUP>73,82</SUP>.0<SUP>74,83</SUP>.0<SUP>80,84</SUP>]octaoctaconta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriacontaen-56-yne-50,63-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,46-diphenyl-49,64-dioxahexatriacontacyclo[36.26.7.521,44.25,7.224,27.252,55.258,61.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14.010,25.011,22.012,20.013,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.028,87.030,85.035,88.041,81.043,86.048,80.072,75.073,82.074,83.080,84]octaoctaconta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriacontaen-56-yne-50,63-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,46-diphenyl-49,64-dioxahexatriacontacyclo[36.26.7.521,44.25,7.224,27.252,55.258,61.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14.010,25.011,22.012,20.013,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.028,87.030,85.035,88.041,81.043,86.048,80.072,75.073,82.074,83.080,84]octaoctaconta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriacontaen-56-yne-50,63-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,46-diphenyl-49,64-dioxahexatriacontacyclo[36.26.7.521,44.25,7.224,27.252,55.258,61.119,69.136,65.139,70.167,71.05,65.06,15.08,26.09,14.010,25.011,22.012,20.013,17.016,66.018,68.023,44.029,34.031,42.032,40.033,37.028,87.030,85.035,88.041,81.043,86.048,80.072,75.073,82.074,83.080,84]octaoctaconta-2,6(15),7,9,11,13,16(66),17,19,21(84),22,24,26,28(87),29,31,33,35(88),36(75),37,39,41(81),42,46,52,54,58,60,67,69,71,73(82),74(83),76,78,85-hexatriacontaen-56-yne-50,63-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C98H30O4/c99-37-21-29-17-13-27(14-18-29)11-12-28-15-19-30(20-16-28)22-38(100)102-36-24-34(32-9-5-2-6-10-32)26-96-89-73-57-39-40-56-42-44-58(40)74(73)90(96)78-62(44)48-46-60(42)76-80-64(46)50-52-66(48)82(78)94-86-70(52)54-53-67-49-51-65-47-45-59-41(43(57)61(47)77(89)81(65)93(98(36,94)96)85(86)69(51)53)55(39)71-72(56)88(76)95-25-33(31-7-3-1-4-8-31)23-35(101-37)97(95)91(79(63(45)49)75(59)87(71)95)83(67)84(68(50)54)92(80)97/h1-10,13-20,23-24,35-36H,21-22,25-26H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BEWVLPCNJPQKIG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 21.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1271.21776427 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C98H30O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1271.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=CC=C(C=C2)C#CC3=CC=C(CC(=O)OC4C=C(CC56C47C8=C9C2=C4C%10=C%11C%12=C%13C%14=C%15C(=C%122)C9=C5C2=C%15C5=C9C%12=C%15C(=C%145)C5=C%13C%11=C%11C%13=C%10C%10=C%14C%16=C%13C%13=C%17C%18=C%16C%16=C%19C%20=C%21C(=C%12C(=C%20%18)C%17=C%15C55C%11%13C(C=C(C5)C5=CC=CC=C5)OC1=O)C9=C2C6=C%21C%19=C7C(=C%14%16)C8=C%104)C1=CC=CC=C1)C=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2=CC=C(C=C2)C#CC3=CC=C(CC(=O)OC4C=C(CC56C47C8=C9C2=C4C%10=C%11C%12=C%13C%14=C%15C(=C%122)C9=C5C2=C%15C5=C9C%12=C%15C(=C%145)C5=C%13C%11=C%11C%13=C%10C%10=C%14C%16=C%13C%13=C%17C%18=C%16C%16=C%19C%20=C%21C(=C%12C(=C%20%18)C%17=C%15C55C%11%13C(C=C(C5)C5=CC=CC=C5)OC1=O)C9=C2C6=C%21C%19=C7C(=C%14%16)C8=C%104)C1=CC=CC=C1)C=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1270.21440943 102 2 0 2 0 0 0 0 1 -1