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16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 28 29 30 31 32 33 33 34 34 35 35 36 36 37 38 39 40 41 41 42 43 43 44 45 50 50 51 51 52 53 54 54 55 55 56 56 57 57 58 58 59 60 61 62 63 64 65 66 67 67 68 69 70 70 71 72 73 74 82 82 83 83 84 85 86 87 88 88 89 90 91 90 91 20 21 22 23 46 47 24 26 25 27 28 33 29 34 30 35 31 36 37 39 38 40 25 28 29 27 30 31 32 32 41 42 43 37 44 38 45 39 50 40 51 56 57 54 55 42 52 53 44 45 58 59 52 60 53 61 62 62 60 63 61 64 63 65 64 66 59 65 66 68 69 67 72 73 70 71 68 69 74 75 71 72 73 74 75 75 84 86 85 87 88 89 92 93 89 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 6550 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07E3C0000000000000000000000183000016204081030608102040800005801FC00001E00000000000E08E19E0632C8F30C1400A80324F24C0082802021022008D821386C980826F6C8B19986300865E001C8E80798D8F38F88000200000200001000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl (5R,66S)-80-octyl-4,67-dioxo-3,68-dioxa-80-azaheptatriacontacyclo[73.3.1.170,74.173,76.05,29.06,29.06,40.07,19.08,41.09,44.010,18.011,45.012,16.013,47.014,50.015,23.017,21.020,28.022,26.024,51.025,33.027,31.030,38.032,36.034,52.035,55.037,57.039,58.042,59.043,61.046,62.048,63.049,53.054,64.056,65.060,65.060,66]henoctaconta-1(79),7(19),8(41),9(44),10(18),11(45),12,14,16,20,22,24(51),25,27,30,32,34(52),35,37,39,42(59),43(61),46(62),47,49,53,55,57,63,70(81),71,73,75,77-tetratriacontaene-5,66-dicarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R,66S)-80-octyl-4,67-dioxo-3,68-dioxa-80-azaheptatriacontacyclo[73.3.1.170,74.173,76.05,29.06,29.06,40.07,19.08,41.09,44.010,18.011,45.012,16.013,47.014,50.015,23.017,21.020,28.022,26.024,51.025,33.027,31.030,38.032,36.034,52.035,55.037,57.039,58.042,59.043,61.046,62.048,63.049,53.054,64.056,65.060,65.060,66]henoctaconta-1(79),7(19),8(41),9(44),10(18),11(45),12,14,16,20,22,24(51),25,27,30,32,34(52),35,37,39,42(59),43(61),46(62),47,49,53,55,57,63,70(81),71,73,75,77-tetratriacontaene-5,66-dicarboxylic acid diethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl (5<I>R</I>,66<I>S</I>)-80-octyl-4,67-dioxo-3,68-dioxa-80-azaheptatriacontacyclo[73.3.1.1<SUP>70,74</SUP>.1<SUP>73,76</SUP>.0<SUP>5,29</SUP>.0<SUP>6,29</SUP>.0<SUP>6,40</SUP>.0<SUP>7,19</SUP>.0<SUP>8,41</SUP>.0<SUP>9,44</SUP>.0<SUP>10,18</SUP>.0<SUP>11,45</SUP>.0<SUP>12,16</SUP>.0<SUP>13,47</SUP>.0<SUP>14,50</SUP>.0<SUP>15,23</SUP>.0<SUP>17,21</SUP>.0<SUP>20,28</SUP>.0<SUP>22,26</SUP>.0<SUP>24,51</SUP>.0<SUP>25,33</SUP>.0<SUP>27,31</SUP>.0<SUP>30,38</SUP>.0<SUP>32,36</SUP>.0<SUP>34,52</SUP>.0<SUP>35,55</SUP>.0<SUP>37,57</SUP>.0<SUP>39,58</SUP>.0<SUP>42,59</SUP>.0<SUP>43,61</SUP>.0<SUP>46,62</SUP>.0<SUP>48,63</SUP>.0<SUP>49,53</SUP>.0<SUP>54,64</SUP>.0<SUP>56,65</SUP>.0<SUP>60,65</SUP>.0<SUP>60,66</SUP>]henoctaconta-1(79),7(19),8(41),9(44),10(18),11(45),12,14,16,20,22,24(51),25,27,30,32,34(52),35,37,39,42(59),43(61),46(62),47,49,53,55,57,63,70(81),71,73,75,77-tetratriacontaene-5,66-dicarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl (5R,66S)-80-octyl-4,67-dioxo-3,68-dioxa-80-azaheptatriacontacyclo[73.3.1.170,74.173,76.05,29.06,29.06,40.07,19.08,41.09,44.010,18.011,45.012,16.013,47.014,50.015,23.017,21.020,28.022,26.024,51.025,33.027,31.030,38.032,36.034,52.035,55.037,57.039,58.042,59.043,61.046,62.048,63.049,53.054,64.056,65.060,65.060,66]henoctaconta-1(79),7(19),8(41),9(44),10(18),11(45),12,14,16,20,22,24(51),25,27,30,32,34(52),35,37,39,42(59),43(61),46(62),47,49,53,55,57,63,70(81),71,73,75,77-tetratriacontaene-5,66-dicarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethyl (5R,66S)-80-octyl-4,67-bis(oxidanylidene)-3,68-dioxa-80-azaheptatriacontacyclo[73.3.1.170,74.173,76.05,29.06,29.06,40.07,19.08,41.09,44.010,18.011,45.012,16.013,47.014,50.015,23.017,21.020,28.022,26.024,51.025,33.027,31.030,38.032,36.034,52.035,55.037,57.039,58.042,59.043,61.046,62.048,63.049,53.054,64.056,65.060,65.060,66]henoctaconta-1(79),7(19),8(41),9(44),10(18),11(45),12,14,16,20,22,24(51),25,27,30,32,34(52),35,37,39,42(59),43(61),46(62),47,49,53,55,57,63,70(81),71,73,75,77-tetratriacontaene-5,66-dicarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5R,66S)-4,67-diketo-80-octyl-3,68-dioxa-80-azaheptatriacontacyclo[73.3.1.170,74.173,76.05,29.06,29.06,40.07,19.08,41.09,44.010,18.011,45.012,16.013,47.014,50.015,23.017,21.020,28.022,26.024,51.025,33.027,31.030,38.032,36.034,52.035,55.037,57.039,58.042,59.043,61.046,62.048,63.049,53.054,64.056,65.060,65.060,66]henoctaconta-1(79),7(19),8(41),9(44),10(18),11(45),12,14,16,20,22,24(51),25,27,30,32,34(52),35,37,39,42(59),43(61),46(62),47,49,53,55,57,63,70(81),71,73,75,77-tetratriacontaene-5,66-dicarboxylic acid diethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C92H37NO8/c1-4-7-8-9-10-11-16-93-25-14-12-21-17-23(25)24-18-22(13-15-26(24)93)20-101-86(97)92(84(95)99-6-3)88-76-60-49-38-31-30-34-27-28-33-29-32(27)43-52-41(34)48-37(30)39-40(38)51-47-50(39)61-59(48)75-63(52)65-54(43)45-36(29)46-55-44(33)53(42(49)35(28)31)64(76)66(55)78-68-57(46)56(45)67-71-72(68)82(90(78,88)92)74-70(80(88)62(51)60)58(47)69-73(74)81(71)89(77(65)67)87(75,79(61)69)91(89,83(94)98-5-2)85(96)100-19-21/h12-15,17-18H,4-11,16,19-20H2,1-3H3/t87?,88?,89?,90?,91-,92+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZSCCUBLZELOQPX-LQMIIOESSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 18.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1283.25191714 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C92H37NO8 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1284.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCN1C2=C3C=C(COC(=O)C4(C56C47C8=C9C4=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C%18=C%18C%16=C%16C%15=C%15C%23=C%14C%12=C%12C%10=C%10C9=C7C7=C9C%10=C%12C%23=C%10C9=C9C7=C5C5=C(C%22=C%18C7=C%16C%12(C%15%10C%12(C(=O)OCC%10=CC3=C1C=C%10)C(=O)OCC)C9=C57)C6=C%21C8=C%20C4=C%11C%19=C%17%13)C(=O)OCC)C=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCN1C2=C3C=C(COC(=O)[C@@]4(C56C47C8=C9C4=C%10C%11=C%12C%13=C%14C%15=C%16C%17=C%18C%19=C%20C%21=C%22C%18=C%18C%16=C%16C%15=C%15C%23=C%14C%12=C%12C%10=C%10C9=C7C7=C9C%10=C%12C%23=C%10C9=C9C7=C5C5=C(C%22=C%18C7=C%16C%12(C%15%10[C@]%12(C(=O)OCC%10=CC3=C1C=C%10)C(=O)OCC)C9=C57)C6=C%21C8=C%20C4=C%11C%19=C%17%13)C(=O)OCC)C=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 110 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1283.25191714 101 6 2 4 0 0 0 0 1 -1