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3.9925 -0.4764 2.2093 -4.8719 4.1775 2.4215 0.4308 3.769 -2.4059 -4.4027 3.869 1.4255 1.4416 -3.317 4.5693 3.3299 -1.7722 -6.1389 5.41 -0.2029 2.483 -5.1286 5.2764 1.6171 1.7928 -2.1072 3.4267 2.229 0.7099 -2.0411 -1.7441 -0.7357 3.1749 -2.6593 -1.301 -1.7307 -0.4648 3.4986 4.1629 -2.9007 -2.1586 -2.142 0.5042 -2.3145 -1.1631 2.8412 4.7907 4.4799 4.5231 -2.7238 -3.7849 -3.1238 -3.89 -3.137 0.775 -3.3095 -0.8922 3.1649 5.7787 4.8036 5.5111 -3.7208 0.0769 4.1461 6.1389 -4.62 -4.8375 -5.5774 -5.6869 -3.2728 -2.1003 -1.1571 -1.0834 -1.7801 0.9371 -2.0595 -1.7639 2.2328 4.5674 4.8876 4.1339 -3.299 -3.2551 -3.392 1.3758 -3.6714 -1.3251 2.7573 6.168 5.412 5.7344 -4.3377 0.2448 4.3468 6.7515 -4.5479 -4.8953 -6.0775 -6.2524 3 3 3 3 5 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 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 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 30 31 32 33 33 34 34 37 38 39 39 40 40 41 41 42 42 43 44 45 45 46 46 47 47 48 48 49 50 51 52 53 54 55 56 57 57 58 58 59 59 60 60 61 62 63 64 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 21 22 5 6 14 20 19 19 25 20 26 23 27 24 28 24 23 29 31 30 32 33 34 29 37 30 38 31 39 32 40 45 46 41 42 38 43 37 44 47 48 43 49 44 50 49 51 50 52 53 54 51 55 52 56 54 55 53 56 57 58 59 60 61 62 63 64 61 65 62 66 63 65 64 66 68 67 67 68 69 70 70 69 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,65R)-5,65-bis(benzhydrylideneamino)-3,67-dioxahexatriacontacyclo[67.7.1.111,14.05,33.06,33.06,61.07,59.08,31.09,57.010,30.012,28.013,25.015,23.016,55.017,22.018,53.019,51.020,48.021,46.024,45.026,44.027,38.029,37.032,36.034,63.035,40.039,43.041,64.041,65.042,47.049,64.050,62.052,60.054,58.070,75.056,78]octaheptaconta-1(76),7(59),8(31),9(57),10(30),11(78),12,14,16,18(53),19(51),20,22,24,26(44),27,29(37),32(36),34(63),35(40),38,42,45,47,49,52(60),54(58),55,61,69(77),70,72,74-tritriacontaene-4,66-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,65R)-5,65-bis[(diphenylmethylene)amino]-3,67-dioxahexatriacontacyclo[67.7.1.111,14.05,33.06,33.06,61.07,59.08,31.09,57.010,30.012,28.013,25.015,23.016,55.017,22.018,53.019,51.020,48.021,46.024,45.026,44.027,38.029,37.032,36.034,63.035,40.039,43.041,64.041,65.042,47.049,64.050,62.052,60.054,58.070,75.056,78]octaheptaconta-1(76),7(59),8(31),9(57),10(30),11(78),12,14,16,18(53),19(51),20,22,24,26(44),27,29(37),32(36),34(63),35(40),38,42,45,47,49,52(60),54(58),55,61,69(77),70,72,74-tritriacontaene-4,66-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>S</I>,65<I>R</I>)-5,65-bis(benzhydrylideneamino)-3,67-dioxahexatriacontacyclo[67.7.1.1<SUP>11,14</SUP>.0<SUP>5,33</SUP>.0<SUP>6,33</SUP>.0<SUP>6,61</SUP>.0<SUP>7,59</SUP>.0<SUP>8,31</SUP>.0<SUP>9,57</SUP>.0<SUP>10,30</SUP>.0<SUP>12,28</SUP>.0<SUP>13,25</SUP>.0<SUP>15,23</SUP>.0<SUP>16,55</SUP>.0<SUP>17,22</SUP>.0<SUP>18,53</SUP>.0<SUP>19,51</SUP>.0<SUP>20,48</SUP>.0<SUP>21,46</SUP>.0<SUP>24,45</SUP>.0<SUP>26,44</SUP>.0<SUP>27,38</SUP>.0<SUP>29,37</SUP>.0<SUP>32,36</SUP>.0<SUP>34,63</SUP>.0<SUP>35,40</SUP>.0<SUP>39,43</SUP>.0<SUP>41,64</SUP>.0<SUP>41,65</SUP>.0<SUP>42,47</SUP>.0<SUP>49,64</SUP>.0<SUP>50,62</SUP>.0<SUP>52,60</SUP>.0<SUP>54,58</SUP>.0<SUP>70,75</SUP>.0<SUP>56,78</SUP>]octaheptaconta-1(76),7(59),8(31),9(57),10(30),11(78),12,14,16,18(53),19(51),20,22,24,26(44),27,29(37),32(36),34(63),35(40),38,42,45,47,49,52(60),54(58),55,61,69(77),70,72,74-tritriacontaene-4,66-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,65R)-5,65-bis(benzhydrylideneamino)-3,67-dioxahexatriacontacyclo[67.7.1.111,14.05,33.06,33.06,61.07,59.08,31.09,57.010,30.012,28.013,25.015,23.016,55.017,22.018,53.019,51.020,48.021,46.024,45.026,44.027,38.029,37.032,36.034,63.035,40.039,43.041,64.041,65.042,47.049,64.050,62.052,60.054,58.070,75.056,78]octaheptaconta-1(76),7(59),8(31),9(57),10(30),11(78),12,14,16,18(53),19(51),20,22,24,26(44),27,29(37),32(36),34(63),35(40),38,42,45,47,49,52(60),54(58),55,61,69(77),70,72,74-tritriacontaene-4,66-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,65R)-5,65-bis[(diphenylmethylidene)amino]-3,67-dioxahexatriacontacyclo[67.7.1.111,14.05,33.06,33.06,61.07,59.08,31.09,57.010,30.012,28.013,25.015,23.016,55.017,22.018,53.019,51.020,48.021,46.024,45.026,44.027,38.029,37.032,36.034,63.035,40.039,43.041,64.041,65.042,47.049,64.050,62.052,60.054,58.070,75.056,78]octaheptaconta-1(76),7(59),8(31),9(57),10(30),11(78),12,14,16,18(53),19(51),20,22,24,26(44),27,29(37),32(36),34(63),35(40),38,42,45,47,49,52(60),54(58),55,61,69(77),70,72,74-tritriacontaene-4,66-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,65R)-5,65-bis(benzhydrylideneamino)-3,67-dioxahexatriacontacyclo[67.7.1.111,14.05,33.06,33.06,61.07,59.08,31.09,57.010,30.012,28.013,25.015,23.016,55.017,22.018,53.019,51.020,48.021,46.024,45.026,44.027,38.029,37.032,36.034,63.035,40.039,43.041,64.041,65.042,47.049,64.050,62.052,60.054,58.070,75.056,78]octaheptaconta-1(76),7(59),8(31),9(57),10(30),11(78),12,14,16,18(53),19(51),20,22,24,26(44),27,29(37),32(36),34(63),35(40),38,42,45,47,49,52(60),54(58),55,61,69(77),70,72,74-tritriacontaene-4,66-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)97-85-73-65-57-49-41-38-37-39-44-48-42(37)50-46-40(38)43-47(41)59(65)67-61-52(43)56-54(46)64-58(50)66-60(48)68-62-51(44)55-53(45(39)49)63(57)77(85)79-69(55)72(62)82-83(89(79)97)92-91-84-81(87(75(67)73)99(91,97)101)71(61)70(56)80-78(64)86-74(66)76(68)88(82)100(92)98(86,90(80)84)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 KFVWBAKOZDMFQD-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%10C2=C2C%11=C%12C%13=C%14C%15=C%16C%13=C%13C%11=C%10C%10=C%13C%11=C%16C%13=C%16C%11=C%11C%10=C4C4=C%11C%10=C%16C%11=C%16C%10=C%10C4=C3C8=C%10C5=C%16C3=C4C%11=C%13C%15=C4C4=C%14C58C%12(C2=C9C7=C5C4=C63)C8(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)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%10C2=C2C%11=C%12C%13=C%14C%15=C%16C%13=C%13C%11=C%10C%10=C%13C%11=C%16C%13=C%16C%11=C%11C%10=C4C4=C%11C%10=C%16C%11=C%16C%10=C%10C4=C3C8=C%10C5=C%16C3=C4C%11=C%13C%15=C4C4=C%14C58C%12(C2=C9C7=C5C4=C63)[C@]8(C(=O)O1)N=C(C1=CC=CC=C1)C1=CC=CC=C1)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