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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 9 10 10 11 11 12 12 13 13 14 15 18 18 19 20 20 21 24 25 26 27 30 30 31 31 32 32 33 33 34 35 36 37 38 38 39 39 40 40 41 41 42 43 44 45 46 46 47 48 48 49 52 53 54 55 56 56 57 58 58 59 62 62 63 63 64 65 66 67 68 69 70 82 82 83 83 84 84 85 85 86 87 88 89 12 18 13 19 14 20 15 21 14 24 15 25 26 27 19 30 31 21 32 33 34 35 36 37 34 46 35 47 36 48 37 49 42 43 44 45 42 56 44 57 43 58 45 59 52 53 54 55 47 52 53 49 54 55 64 62 65 63 57 69 68 59 66 67 64 66 65 67 69 68 70 71 71 70 71 86 88 87 89 90 92 91 93 90 91 92 93 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3790 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07C3800000000000000000000001800000183060C183060C1830000000000815400001A00000000000E00A098023008C0000400880220D2080002000020000008880100088808263688311882300025E00108A80788C8F08FC0000200001000008000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.24,7.211,49.215,18.256,58.130,63.138,41.150,54.023,53.024,55.025,33.026,57.027,32.028,59.029,61.031,36.039,64.040,45.043,51.044,48.046,65.062,66.066,70.011,77.034,85.037,75.052,81.070,74.072,76.073,79.077,80.078,80.082,85.083,84]hennonaconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,42,44,46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-pentatriacontaene-10,12-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.24,7.211,49.215,18.256,58.130,63.138,41.150,54.023,53.024,55.025,33.026,57.027,32.028,59.029,61.031,36.039,64.040,45.043,51.044,48.046,65.062,66.066,70.011,77.034,85.037,75.052,81.070,74.072,76.073,79.077,80.078,80.082,85.083,84]hennonaconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,42,44,46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-pentatriacontaene-10,12-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,13-dioxaoctatriacontacyclo[58.8.3.3<SUP>21,23</SUP>.3<SUP>35,42</SUP>.3<SUP>47,71</SUP>.2<SUP>4,7</SUP>.2<SUP>11,49</SUP>.2<SUP>15,18</SUP>.2<SUP>56,58</SUP>.1<SUP>30,63</SUP>.1<SUP>38,41</SUP>.1<SUP>50,54</SUP>.0<SUP>23,53</SUP>.0<SUP>24,55</SUP>.0<SUP>25,33</SUP>.0<SUP>26,57</SUP>.0<SUP>27,32</SUP>.0<SUP>28,59</SUP>.0<SUP>29,61</SUP>.0<SUP>31,36</SUP>.0<SUP>39,64</SUP>.0<SUP>40,45</SUP>.0<SUP>43,51</SUP>.0<SUP>44,48</SUP>.0<SUP>46,65</SUP>.0<SUP>62,66</SUP>.0<SUP>66,70</SUP>.0<SUP>11,77</SUP>.0<SUP>34,85</SUP>.0<SUP>37,75</SUP>.0<SUP>52,81</SUP>.0<SUP>70,74</SUP>.0<SUP>72,76</SUP>.0<SUP>73,79</SUP>.0<SUP>77,80</SUP>.0<SUP>78,80</SUP>.0<SUP>82,85</SUP>.0<SUP>83,84</SUP>]hennonaconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,42,44,46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-pentatriacontaene-10,12-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.24,7.211,49.215,18.256,58.130,63.138,41.150,54.023,53.024,55.025,33.026,57.027,32.028,59.029,61.031,36.039,64.040,45.043,51.044,48.046,65.062,66.066,70.011,77.034,85.037,75.052,81.070,74.072,76.073,79.077,80.078,80.082,85.083,84]hennonaconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,42,44,46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-pentatriacontaene-10,12-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.24,7.211,49.215,18.256,58.130,63.138,41.150,54.023,53.024,55.025,33.026,57.027,32.028,59.029,61.031,36.039,64.040,45.043,51.044,48.046,65.062,66.066,70.011,77.034,85.037,75.052,81.070,74.072,76.073,79.077,80.078,80.082,85.083,84]hennonaconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,42,44,46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-pentatriacontaene-10,12-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 9,13-dioxaoctatriacontacyclo[58.8.3.321,23.335,42.347,71.24,7.211,49.215,18.256,58.130,63.138,41.150,54.023,53.024,55.025,33.026,57.027,32.028,59.029,61.031,36.039,64.040,45.043,51.044,48.046,65.062,66.066,70.011,77.034,85.037,75.052,81.070,74.072,76.073,79.077,80.078,80.082,85.083,84]hennonaconta-1(68),4,6,15,17,21(87),24(55),25,27(32),28,30,33,35,37,39(64),40,42,44,46(65),47,49(79),50(78),51,53,56,58(76),59,61,63(75),71,73,81,83,88,90-pentatriacontaene-10,12-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C89H30O4/c90-81-89-82(91)93-20-26-11-5-22(6-12-26)2-8-24-14-16-84-71-51-39-27-28-38-30-32-40(28)52(51)72(84)56-44(32)36-34-42(30)54-58-46(34)62-64-48(36)60(56)76-68-67-75(86(76,84)18-24)59-47-35-33-41-29(31(39)43(35)55(59)71)37(27)49-50(38)70(54)83-15-13-23(7-1-21-3-9-25(10-4-21)19-92-81)17-85(83)73-57(53(41)69(49)83)45(33)61-63(47)79(67)87(89)77(61)65(73)66(74(58)85)78(62)88(87,89)80(64)68/h3-6,9-14H,1-2,7-8,15-20H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PGWUCQOJIFLHNQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 17.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1162.21440943 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C89H30O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1163.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2=CC=C(COC(=O)C34C(=O)OCC5=CC=C(CCC6=CCC78C9=C%10C%11=C%12C%13=C%14C%15=C%11C%11=C9C9=C%16C%17=C%18C%19=C%20C%21=C%17C(=C97)C7=C%21C9=C%17C33C44C%21=C(C%13=C%13C%14=C%14C%22=C%15C%11=C%16C%18=C%22C%11=C%19C%15=C%20C9=C3C3=C%15C9(C%14%11CC=C1C9)C%13=C3%21)C1=C4C3=C(C%10=C%121)C8(C6)C7=C3%17)C=C5)C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CC2=CC=C(COC(=O)C34C(=O)OCC5=CC=C(CCC6=CCC78C9=C%10C%11=C%12C%13=C%14C%15=C%11C%11=C9C9=C%16C%17=C%18C%19=C%20C%21=C%17C(=C97)C7=C%21C9=C%17C33C44C%21=C(C%13=C%13C%14=C%14C%22=C%15C%11=C%16C%18=C%22C%11=C%19C%15=C%20C9=C3C3=C%15C9(C%14%11CC=C1C9)C%13=C3%21)C1=C4C3=C(C%10=C%121)C8(C6)C7=C3%17)C=C5)C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1162.21440943 93 0 0 0 0 0 0 0 1 -1