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94 95 96 97 98 99 100 101 102 103 104 105 106 107 11.65 5.8626 8.8115 7.4528 6.5868 8.3502 9.2127 7.4688 8.3188 6.5868 8.3188 7.4528 7.4688 5.6768 10.6105 8.0811 10.1188 6.5708 9.2127 5.6768 10.855 7.0657 8.4569 5.09 10.1188 5.6687 6.5708 5.6687 11.6128 11.6561 9.8105 7.6586 5.1754 8.888 11.4185 6.0705 10.6548 4.6553 9.1273 4.1752 7.316 4.6378 12.2061 10.5833 10.3028 3.8954 12.1302 9.3888 8.566 3.9744 4.3306 8.834 3.4691 12.9434 13.095 9.8219 4.1072 8.0996 2.9729 5.518 7.8687 2 6.9404 2.6499 6.8417 2.9707 10.3483 6.3928 5.0723 9.887 11.8485 6.4172 3.6848 10.5259 12.7535 5.048 3.6725 12.0502 10.5841 6.7219 9.5571 7.6248 8.5703 9.676 10.3832 7.9223 8.2532 5.0303 4.5576 9.0225 8.3153 12.0773 6.9577 3.1514 10.1856 3.1344 12.3657 10.4083 11.0362 6.465 7.2286 9.3606 10.0237 7.3878 8.1188 8.3534 9.0508 3.2298 -3.8687 2.5346 -0.4093 0.0907 3.4219 1.6254 2.6322 0.0907 1.0908 1.0908 1.5908 -1.4508 -0.4161 2.8753 4.2445 1.1116 3.16 -0.4439 1.5976 1.8567 4.0646 -1.5579 0.7955 0.0699 2.6392 -1.9785 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59 60 60 61 62 63 64 65 67 67 68 68 69 70 71 72 73 74 75 76 31 32 33 34 11 17 12 18 11 19 12 20 12 23 27 24 28 21 29 22 30 21 25 22 26 23 25 24 26 35 36 39 40 37 38 28 41 42 30 43 44 37 47 38 48 45 46 45 49 46 50 49 51 50 51 47 54 48 55 52 53 56 57 58 59 60 56 58 57 59 55 61 62 61 62 63 64 63 64 65 66 65 66 66 70 71 69 72 73 74 75 76 77 78 78 77 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4780 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07C3000000000000000000000000000000183060C103060C1830000000000C15400001A00000000000E04A098023006C00004008002204200000208002020000888000608880C262284311A823820A4C01108A80780E0F80FE000030000100000C000060000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 67,73-dioxahexatriacontacyclo[43.31.2.111,14.113,17.155,63.162,66.174,77.03,28.03,45.04,26.05,43.06,24.07,42.08,39.09,23.010,38.012,22.015,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.041,56.044,57.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26),5,7,9,11(83),12,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40(54),41,43,46,49,51,56,58,62,64,66(80),74(79),75-tetratriacontaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 67,73-dioxahexatriacontacyclo[43.31.2.111,14.113,17.155,63.162,66.174,77.03,28.03,45.04,26.05,43.06,24.07,42.08,39.09,23.010,38.012,22.015,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.041,56.044,57.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26),5,7,9,11(83),12,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40(54),41,43,46,49,51,56,58,62,64,66(80),74(79),75-tetratriacontaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 67,73-dioxahexatriacontacyclo[43.31.2.1<SUP>11,14</SUP>.1<SUP>13,17</SUP>.1<SUP>55,63</SUP>.1<SUP>62,66</SUP>.1<SUP>74,77</SUP>.0<SUP>3,28</SUP>.0<SUP>3,45</SUP>.0<SUP>4,26</SUP>.0<SUP>5,43</SUP>.0<SUP>6,24</SUP>.0<SUP>7,42</SUP>.0<SUP>8,39</SUP>.0<SUP>9,23</SUP>.0<SUP>10,38</SUP>.0<SUP>12,22</SUP>.0<SUP>15,34</SUP>.0<SUP>16,32</SUP>.0<SUP>18,30</SUP>.0<SUP>19,27</SUP>.0<SUP>21,25</SUP>.0<SUP>29,47</SUP>.0<SUP>31,48</SUP>.0<SUP>33,50</SUP>.0<SUP>35,52</SUP>.0<SUP>37,53</SUP>.0<SUP>40,54</SUP>.0<SUP>41,56</SUP>.0<SUP>44,57</SUP>.0<SUP>46,58</SUP>.0<SUP>49,59</SUP>.0<SUP>51,60</SUP>.0<SUP>55,60</SUP>.0<SUP>20,82</SUP>.0<SUP>36,83</SUP>]trioctaconta-1(77),4(26),5,7,9,11(83),12,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40(54),41,43,46,49,51,56,58,62,64,66(80),74(79),75-tetratriacontaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 67,73-dioxahexatriacontacyclo[43.31.2.111,14.113,17.155,63.162,66.174,77.03,28.03,45.04,26.05,43.06,24.07,42.08,39.09,23.010,38.012,22.015,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.041,56.044,57.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26),5,7,9,11(83),12,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40(54),41,43,46,49,51,56,58,62,64,66(80),74(79),75-tetratriacontaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 67,73-dioxahexatriacontacyclo[43.31.2.111,14.113,17.155,63.162,66.174,77.03,28.03,45.04,26.05,43.06,24.07,42.08,39.09,23.010,38.012,22.015,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.041,56.044,57.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26),5,7,9,11(83),12,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40(54),41,43,46,49,51,56,58,62,64,66(80),74(79),75-tetratriacontaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 67,73-dioxahexatriacontacyclo[43.31.2.111,14.113,17.155,63.162,66.174,77.03,28.03,45.04,26.05,43.06,24.07,42.08,39.09,23.010,38.012,22.015,34.016,32.018,30.019,27.021,25.029,47.031,48.033,50.035,52.037,53.040,54.041,56.044,57.046,58.049,59.051,60.055,60.020,82.036,83]trioctaconta-1(77),4(26),5,7,9,11(83),12,14,16(32),17(82),18,20,22,24,27,29,31(48),33,35,37(53),38,40(54),41,43,46,49,51,56,58,62,64,66(80),74(79),75-tetratriacontaene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C81H24O2/c1-2-8-82-20-7-5-17-13-79-72-58-50-39-31-24-22-23-25-30(24)43(50)51-40-32(25)29-34-27(23)36-35-26(22)33-28(31)37-44-52-41(33)46(35)56-57-47(36)42(34)53-45-38(29)49(40)61-65-55(45)67-63(53)71(57)78-12-16-4-6-21(83-9-3-1)11-19(16)15-81(78)76-66(62(52)70(56)78)54(44)64(60(72)48(37)39)74(79)68(76)69(77(67)81)75(65)80(79,14-18(17)10-20)73(61)59(51)58/h4-7,10-11H,1-3,8-9,12-15H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SOIOKOKHHJMFTN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 16.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1028.177630004 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C81H24O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1029.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCOC2=CC3=C(CC45C6=C7C8=C9C%10=C%11C8=C8C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%15=C%15C%14=C%14C%12=C%11C%11=C%14C%12=C%15C%14=C%19C%15%19C%18=C%18C%20=C%21C%15(CC%15=C(C%19)C=C(C=C%15)OCC1)C1=C%15C%21=C%19C(=C%21C%10=C%11C(=C%21%15)C%12=C%141)C9=C6C%19=C%20C4(C3)C%18=C%17C1=C%16C%13=C8C7=C51)C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCOC2=CC3=C(CC45C6=C7C8=C9C%10=C%11C8=C8C%12=C%13C%14=C%15C%16=C%17C%18=C%19C%15=C%15C%14=C%14C%12=C%11C%11=C%14C%12=C%15C%14=C%19C%15%19C%18=C%18C%20=C%21C%15(CC%15=C(C%19)C=C(C=C%15)OCC1)C1=C%15C%21=C%19C(=C%21C%10=C%11C(=C%21%15)C%12=C%141)C9=C6C%19=C%20C4(C3)C%18=C%17C1=C%16C%13=C8C7=C51)C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1028.177630004 83 4 0 4 0 0 0 0 1 -1