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74 81 83 84 78 77 89 90 79 87 80 88 83 84 91 92 93 94 85 86 87 88 93 94 92 94 91 93 92 119 121 120 122 123 125 124 126 131 132 127 128 133 134 129 130 137 138 141 142 137 138 141 142 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FBE00000000000000000000001830000183060C183C78F1E3060C000000015400001E00000000000E08E1980633C8C3000400880224D24800820000210200008801086C88882636C8F1998630086DE003C8E827B8C8F08FC8000240001200009000048000240001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tetraethyl (14R,65R,85R,95R)-3a,9,13a,80-tetramethyl-13,66,84,96-tetraoxo-12,67,83,97-tetraoxa-3,5,74,76-tetrazapentacontacyclo[97.2.2.23,10.215,17.269,72.274,81.114,39.116,43.123,38.130,94.131,94.136,86.141,87.144,89.149,93.05,101.018,47.019,50.020,52.022,54.024,37.025,55.026,35.027,57.028,33.029,58.032,88.034,86.045,91.048,92.051,62.053,64.056,64.059,63.063,65.071,76.085,87.093,95.07,120.015,115.021,117.040,109.042,115.046,114.060,105.061,106.078,111.090,104.0107,108.0116,118]icosahecta-a(99),1(1a),2a(3a),4a(90),5a(60),6a(49),7(20a),7a(8a),8,9a(36),10(19a),10a(81),11a(78),12a(13a),14a(16),16a(18a),17(17a),18,20,22,24,26,28,30,32,34,37,39,41,43,45(91),46,48(92),50,52,54,56,58,61,69,71,79,88-tritetracontaene-14,65,85,95-tetracarboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (14R,65R,85R,95R)-3a,9,13a,80-tetramethyl-13,66,84,96-tetraoxo-12,67,83,97-tetraoxa-3,5,74,76-tetrazapentacontacyclo[97.2.2.23,10.215,17.269,72.274,81.114,39.116,43.123,38.130,94.131,94.136,86.141,87.144,89.149,93.05,101.018,47.019,50.020,52.022,54.024,37.025,55.026,35.027,57.028,33.029,58.032,88.034,86.045,91.048,92.051,62.053,64.056,64.059,63.063,65.071,76.085,87.093,95.07,120.015,115.021,117.040,109.042,115.046,114.060,105.061,106.078,111.090,104.0107,108.0116,118]eicosahecta-a(99),1(1a),2a(3a),4a(90),5a(60),6a(49),7(20a),7a(8a),8,9a(36),10(19a),10a(81),11a(78),12a(13a),14a(16),16a(18a),17(17a),18,20,22,24,26,28,30,32,34,37,39,41,43,45(91),46,48(92),50,52,54,56,58,61,69,71,79,88-tritetracontaene-14,65,85,95-tetracarboxylic acid tetraethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tetraethyl (14<I>R</I>,65<I>R</I>,85<I>R</I>,95<I>R</I>)-3<I>a</I>,9,13<I>a</I>,80-tetramethyl-13,66,84,96-tetraoxo-12,67,83,97-tetraoxa-3,5,74,76-tetrazapentacontacyclo[97.2.2.2<SUP>3,10</SUP>.2<SUP>15,17</SUP>.2<SUP>69,72</SUP>.2<SUP>74,81</SUP>.1<SUP>14,39</SUP>.1<SUP>16,43</SUP>.1<SUP>23,38</SUP>.1<SUP>30,94</SUP>.1<SUP>31,94</SUP>.1<SUP>36,86</SUP>.1<SUP>41,87</SUP>.1<SUP>44,89</SUP>.1<SUP>49,93</SUP>.0<SUP>5,101</SUP>.0<SUP>18,47</SUP>.0<SUP>19,50</SUP>.0<SUP>20,52</SUP>.0<SUP>22,54</SUP>.0<SUP>24,37</SUP>.0<SUP>25,55</SUP>.0<SUP>26,35</SUP>.0<SUP>27,57</SUP>.0<SUP>28,33</SUP>.0<SUP>29,58</SUP>.0<SUP>32,88</SUP>.0<SUP>34,86</SUP>.0<SUP>45,91</SUP>.0<SUP>48,92</SUP>.0<SUP>51,62</SUP>.0<SUP>53,64</SUP>.0<SUP>56,64</SUP>.0<SUP>59,63</SUP>.0<SUP>63,65</SUP>.0<SUP>71,76</SUP>.0<SUP>85,87</SUP>.0<SUP>93,95</SUP>.0<SUP>7,120</SUP>.0<SUP>15,115</SUP>.0<SUP>21,117</SUP>.0<SUP>40,109</SUP>.0<SUP>42,115</SUP>.0<SUP>46,114</SUP>.0<SUP>60,105</SUP>.0<SUP>61,106</SUP>.0<SUP>78,111</SUP>.0<SUP>90,104</SUP>.0<SUP>107,108</SUP>.0<SUP>116,118</SUP>]icosahecta-<I>a</I>(99),1(1<I>a</I>),2<I>a</I>(3<I>a</I>),4<I>a</I>(90),5<I>a</I>(60),6<I>a</I>(49),7(20<I>a</I>),7<I>a</I>(8<I>a</I>),8,9<I>a</I>(36),10(19<I>a</I>),10<I>a</I>(81),11<I>a</I>(78),12<I>a</I>(13<I>a</I>),14<I>a</I>(16),16<I>a</I>(18<I>a</I>),17(17<I>a</I>),18,20,22,24,26,28,30,32,34,37,39,41,43,45(91),46,48(92),50,52,54,56,58,61,69,71,79,88-tritetracontaene-14,65,85,95-tetracarboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tetraethyl (14R,65R,85R,95R)-3a,9,13a,80-tetramethyl-13,66,84,96-tetraoxo-12,67,83,97-tetraoxa-3,5,74,76-tetrazapentacontacyclo[97.2.2.23,10.215,17.269,72.274,81.114,39.116,43.123,38.130,94.131,94.136,86.141,87.144,89.149,93.05,101.018,47.019,50.020,52.022,54.024,37.025,55.026,35.027,57.028,33.029,58.032,88.034,86.045,91.048,92.051,62.053,64.056,64.059,63.063,65.071,76.085,87.093,95.07,120.015,115.021,117.040,109.042,115.046,114.060,105.061,106.078,111.090,104.0107,108.0116,118]icosahecta-a(99),1(1a),2a(3a),4a(90),5a(60),6a(49),7(20a),7a(8a),8,9a(36),10(19a),10a(81),11a(78),12a(13a),14a(16),16a(18a),17(17a),18,20,22,24,26,28,30,32,34,37,39,41,43,45(91),46,48(92),50,52,54,56,58,61,69,71,79,88-tritetracontaene-14,65,85,95-tetracarboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tetraethyl (14R,65R,85R,95R)-3a,9,13a,80-tetramethyl-13,66,84,96-tetrakis(oxidanylidene)-12,67,83,97-tetraoxa-3,5,74,76-tetrazapentacontacyclo[97.2.2.23,10.215,17.269,72.274,81.114,39.116,43.123,38.130,94.131,94.136,86.141,87.144,89.149,93.05,101.018,47.019,50.020,52.022,54.024,37.025,55.026,35.027,57.028,33.029,58.032,88.034,86.045,91.048,92.051,62.053,64.056,64.059,63.063,65.071,76.085,87.093,95.07,120.015,115.021,117.040,109.042,115.046,114.060,105.061,106.078,111.090,104.0107,108.0116,118]icosahecta-a(99),1(1a),2a(3a),4a(90),5a(60),6a(49),7(20a),7a(8a),8,9a(36),10(19a),10a(81),11a(78),12a(13a),14a(16),16a(18a),17(17a),18,20,22,24,26,28,30,32,34,37,39,41,43,45(91),46,48(92),50,52,54,56,58,61,69,71,79,88-tritetracontaene-14,65,85,95-tetracarboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (14R,65R,85R,95R)-13,66,84,96-tetraketo-3a,9,13a,80-tetramethyl-12,67,83,97-tetraoxa-3,5,74,76-tetrazapentacontacyclo[97.2.2.23,10.215,17.269,72.274,81.114,39.116,43.123,38.130,94.131,94.136,86.141,87.144,89.149,93.05,101.018,47.019,50.020,52.022,54.024,37.025,55.026,35.027,57.028,33.029,58.032,88.034,86.045,91.048,92.051,62.053,64.056,64.059,63.063,65.071,76.085,87.093,95.07,120.015,115.021,117.040,109.042,115.046,114.060,105.061,106.078,111.090,104.0107,108.0116,118]eicosahecta-a(99),1(1a),2a(3a),4a(90),5a(60),6a(49),7(20a),7a(8a),8,9a(36),10(19a),10a(81),11a(78),12a(13a),14a(16),16a(18a),17(17a),18,20,22,24,26,28,30,32,34,37,39,41,43,45(91),46,48(92),50,52,54,56,58,61,69,71,79,88-tritetracontaene-14,65,85,95-tetracarboxylic acid tetraethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C128H60N4O16/c1-9-141-109(133)125-113(137)145-25-39-17-43-35(13-31(39)5)21-131-29-129(43)23-37-15-33(7)42(20-45(37)131)28-148-116(140)128(112(136)144-12-4)120-98-71-55-49-47-52-53-54-51-48-50-56-58-60-64-82-74(58)94-66(50)70(54)96-68(52)78-62(47)80(71)102(120)90-92-106(82)124(104(78)90)118(94,96)126(124,110(134)142-10-2)114(138)146-26-40-18-44-36(14-32(40)6)22-132-30-130(44)24-38-16-34(8)41(19-46(38)132)27-147-115(139)127(111(135)143-11-3)119-97-72(56)79-61(48)77-67(51)95-69(53)65(49)93-73-57(55)59-63-81(73)105-91(89(101(79)119)103(77)123(105,125)117(93,95)125)107-83(63)87-85(75(59)98)100-88(84(64)108(92)122(100,120)128)86(76(60)97)99(87)121(107,119)127/h13-20H,9-12,21-30H2,1-8H3/t117?,118?,119?,120?,121?,122?,123?,124?,125-,126-,127-,128-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WIWBAMKDWLKITK-ACGRAFOTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 21.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1909.40378667 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C128H60N4O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1909.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C12C(=O)OCC3=CC4=C(CN5CN4CC6=C5C=C(COC(=O)C7(C89C74C5=C7C%10=C%11C%12=C5C5=C8C8=C%13C9=C9C%14=C%15C%16=C(C7=C4%14)C4=C%10C7=C%10C%14=C4C%16=C4C%16=C%17C%18=C%19C(=C%14%16)C%14=C%10C11C7=C%11C7=C%12C%10=C%11C%12=C7C12C1=C%12C2=C(C%19=C%141)C1=C7C22C%11%11C2(C(=O)OCC2=CC%12=C(CN%14CN%12CC%12=C%14C=C(COC(=O)C%14(C44C%15%14C9=C9C%13=C(C7=C8C%11=C%105)C(=C%181)C9=C4%17)C(=O)OCC)C(=C%12)C)C=C2C)C(=O)OCC)C(=O)OCC)C(=C6)C)C=C3C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)[C@@]12C(=O)OCC3=CC4=C(CN5CN4CC6=C5C=C(COC(=O)[C@]7(C89C74C5=C7C%10=C%11C%12=C5C5=C8C8=C%13C9=C9C%14=C%15C%16=C(C7=C4%14)C4=C%10C7=C%10C%14=C4C%16=C4C%16=C%17C%18=C%19C(=C%14%16)C%14=C%10C11C7=C%11C7=C%12C%10=C%11C%12=C7C21C1=C%12C2=C(C%19=C%141)C1=C7C22C%11%11[C@@]2(C(=O)OCC2=CC%12=C(CN%14CN%12CC%12=C%14C=C(COC(=O)[C@@]%14(C44C%15%14C9=C9C%13=C(C7=C8C%11=C%105)C(=C%181)C9=C4%17)C(=O)OCC)C(=C%12)C)C=C2C)C(=O)OCC)C(=O)OCC)C(=C6)C)C=C3C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 223 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1908.40043184 148 12 4 8 0 0 0 0 1 -1