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-0.8453 0.295 -1.7798 -0.9912 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 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 5 6 7 8 9 9 10 10 11 11 12 12 13 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 27 28 29 30 31 32 33 33 34 35 35 36 37 37 38 38 39 40 41 41 42 42 43 43 44 44 45 45 46 46 47 48 49 50 51 52 53 54 54 55 55 56 56 57 58 59 60 61 62 62 63 64 65 66 67 69 69 70 70 73 74 75 76 77 78 79 80 85 85 86 86 87 88 10 15 25 26 13 21 14 22 13 23 14 24 14 28 33 30 34 27 35 29 36 91 92 27 31 29 32 28 31 30 32 37 41 38 42 39 40 34 43 44 36 45 46 39 49 40 50 47 48 47 51 48 52 51 53 52 53 49 56 50 57 54 55 58 59 60 61 62 58 60 59 61 57 63 64 63 64 65 66 65 66 67 68 67 68 68 73 74 75 76 77 78 79 80 81 81 82 82 87 88 89 90 89 90 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5020 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07F30000000000000000000000000000001E3C60C103060C1830000000058015400001E00000000000E2CE198063206C30004008002204200008208002020000888000E0C880C262284B11B863828E4C01188A80790D0F30FE000020000100000C000040000200001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,18S)-56,76-dimethyl-6,13-dioxa-56,76-diazaheptatriacontacyclo[49.4.3.319,21.323,25.343,44.22,5.28,11.214,17.229,46.119,40.148,52.020,39.022,37.024,35.026,34.027,31.030,47.033,53.036,54.038,55.041,58.042,50.045,49.055,58.328,67.360,61.370,71.218,71.032,59.062,82.063,72.064,65.066,79.068,69.073,81.074,77.078,80]octaoctaconta-2(88),3,5(87),8,10,14(84),15,17(83),20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52(59),53,60,62,64,66(79),67(77),68,70(74),72,78(80),81,85-heptatriacontaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,18S)-56,76-dimethyl-6,13-dioxa-56,76-diazaheptatriacontacyclo[49.4.3.319,21.323,25.343,44.22,5.28,11.214,17.229,46.119,40.148,52.020,39.022,37.024,35.026,34.027,31.030,47.033,53.036,54.038,55.041,58.042,50.045,49.055,58.328,67.360,61.370,71.218,71.032,59.062,82.063,72.064,65.066,79.068,69.073,81.074,77.078,80]octaoctaconta-2(88),3,5(87),8,10,14(84),15,17(83),20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52(59),53,60,62,64,66(79),67(77),68,70(74),72,78(80),81,85-heptatriacontaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>S</I>,18<I>S</I>)-56,76-dimethyl-6,13-dioxa-56,76-diazaheptatriacontacyclo[49.4.3.3<SUP>19,21</SUP>.3<SUP>23,25</SUP>.3<SUP>43,44</SUP>.2<SUP>2,5</SUP>.2<SUP>8,11</SUP>.2<SUP>14,17</SUP>.2<SUP>29,46</SUP>.1<SUP>19,40</SUP>.1<SUP>48,52</SUP>.0<SUP>20,39</SUP>.0<SUP>22,37</SUP>.0<SUP>24,35</SUP>.0<SUP>26,34</SUP>.0<SUP>27,31</SUP>.0<SUP>30,47</SUP>.0<SUP>33,53</SUP>.0<SUP>36,54</SUP>.0<SUP>38,55</SUP>.0<SUP>41,58</SUP>.0<SUP>42,50</SUP>.0<SUP>45,49</SUP>.0<SUP>55,58</SUP>.3<SUP>28,67</SUP>.3<SUP>60,61</SUP>.3<SUP>70,71</SUP>.2<SUP>18,71</SUP>.0<SUP>32,59</SUP>.0<SUP>62,82</SUP>.0<SUP>63,72</SUP>.0<SUP>64,65</SUP>.0<SUP>66,79</SUP>.0<SUP>68,69</SUP>.0<SUP>73,81</SUP>.0<SUP>74,77</SUP>.0<SUP>78,80</SUP>]octaoctaconta-2(88),3,5(87),8,10,14(84),15,17(83),20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52(59),53,60,62,64,66(79),67(77),68,70(74),72,78(80),81,85-heptatriacontaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,18S)-56,76-dimethyl-6,13-dioxa-56,76-diazaheptatriacontacyclo[49.4.3.319,21.323,25.343,44.22,5.28,11.214,17.229,46.119,40.148,52.020,39.022,37.024,35.026,34.027,31.030,47.033,53.036,54.038,55.041,58.042,50.045,49.055,58.328,67.360,61.370,71.218,71.032,59.062,82.063,72.064,65.066,79.068,69.073,81.074,77.078,80]octaoctaconta-2(88),3,5(87),8,10,14(84),15,17(83),20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52(59),53,60,62,64,66(79),67(77),68,70(74),72,78(80),81,85-heptatriacontaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,18S)-56,76-dimethyl-6,13-dioxa-56,76-diazaheptatriacontacyclo[49.4.3.319,21.323,25.343,44.22,5.28,11.214,17.229,46.119,40.148,52.020,39.022,37.024,35.026,34.027,31.030,47.033,53.036,54.038,55.041,58.042,50.045,49.055,58.328,67.360,61.370,71.218,71.032,59.062,82.063,72.064,65.066,79.068,69.073,81.074,77.078,80]octaoctaconta-2(88),3,5(87),8,10,14(84),15,17(83),20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52(59),53,60,62,64,66(79),67(77),68,70(74),72,78(80),81,85-heptatriacontaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1S,18S)-56,76-dimethyl-6,13-dioxa-56,76-diazaheptatriacontacyclo[49.4.3.319,21.323,25.343,44.22,5.28,11.214,17.229,46.119,40.148,52.020,39.022,37.024,35.026,34.027,31.030,47.033,53.036,54.038,55.041,58.042,50.045,49.055,58.328,67.360,61.370,71.218,71.032,59.062,82.063,72.064,65.066,79.068,69.073,81.074,77.078,80]octaoctaconta-2(88),3,5(87),8,10,14(84),15,17(83),20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52(59),53,60,62,64,66(79),67(77),68,70(74),72,78(80),81,85-heptatriacontaene InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C86H28N2O2/c1-87-17-83-73-59-49-38-29-25-26-28-33-27(25)34-31-36(29)43(49)53-47-40(31)51-42(34)52-45(33)56-46-35(28)32-37-30(26)39(38)50-44(37)54-48-41(32)55(46)67-70-58(48)69(64(54)74(83)60(50)59)79-72-71-76-65-57(47)68(63(53)73)78(71)86(79,83)82(87)22-9-13-24(14-10-22)90-16-20-5-3-19(4-6-20)15-89-23-11-7-21(8-12-23)81-85(80(70)72)77(67)66(56)62(52)75(61(51)65)84(76,85)18-88(81)2/h3-14,81-82H,15-18H2,1-2H3/t81-,82-,83?,84?,85?,86?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TXTOFWZIAQAOSM-HWOAXINESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 15.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1120.215078140 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C86H28N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1121.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC23C4=C5C6=C7C8=C9C6=C6C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%13=C%13C%12=C%12C%10=C9C9=C%12C%10=C%13C%12=C%17C%13%17C%16=C%16C%18=C%19C%13%13CN(C%17C%17=CC=C(C=C%17)OCC%17=CC=C(COC%20=CC=C(C1C2(C%16=C%15C1=C%14C%11=C6C5=C31)C%18=C1C4=C7C2=C3C8=C9C4=C3C(=C%13C%12=C4%10)C%19=C21)C=C%20)C=C%17)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC23C4=C5C6=C7C8=C9C6=C6C%10=C%11C%12=C%13C%14=C%15C%16=C%17C%13=C%13C%12=C%12C%10=C9C9=C%12C%10=C%13C%12=C%17C%13%17C%16=C%16C%18=C%19C%13%13CN([C@H]%17C%17=CC=C(C=C%17)OCC%17=CC=C(COC%20=CC=C([C@H]1C2(C%16=C%15C1=C%14C%11=C6C5=C31)C%18=C1C4=C7C2=C3C8=C9C4=C3C(=C%13C%12=C4%10)C%19=C21)C=C%20)C=C%17)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 24.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1120.215078140 90 6 2 4 0 0 0 0 1 -1