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18 34 35 80 3 1 31 17 32 41 82 3 1 33 19 36 37 84 3 1 46 20 45 57 104 3 1 49 21 50 60 110 3 1 52 22 56 58 114 3 1 53 23 55 59 115 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 9.6225 10.7015 14.0131 8.2452 9.5966 12.7764 13.2319 9.0693 7.2476 8.6531 15.0473 5.6183 16.5913 6.6402 15.5692 11.1215 11.2247 8.764 13.5536 6.7092 15.5121 5.9478 16.265 4.807 17.4008 3.1979 19.0123 12.0673 9.7854 11.9027 10.2549 10.434 12.5673 10.3323 9.5399 12.0251 11.5809 13.0673 12.6746 10.9662 9.2235 10.6455 9.6716 11.3756 7.8468 7.1355 11.7172 10.0242 15.1104 14.4331 8.4613 6.8644 15.3492 13.8783 14.8022 7.4286 6.3065 6.6154 15.5947 15.9476 5.8357 16.375 4.9191 17.2907 4.1146 18.0965 3.8903 18.3165 3.0858 19.1223 3.7896 18.4151 2.1247 20.0825 2.838 19.3658 2 20.2051 11.5347 9.4529 11.8006 10.7925 9.8503 12.9129 9.0506 10.1578 11.0917 11.7822 13.0688 13.1532 12.2805 11.1836 10.3855 10.7488 11.1908 10.3504 10.1002 9.2704 9.1988 10.0727 11.1668 11.9594 11.5844 6.5389 11.1776 12.0226 12.2568 9.4042 10.5432 15.7046 9.0522 8.2736 7.8704 6.3083 15.5261 13.2919 14.0797 14.4648 15.4138 14.3461 6.8172 7.8838 6.1098 16.1131 6.6532 5.7925 5.9597 15.6085 16.4666 16.2867 5.449 16.7645 4.184 18.0283 4.2926 17.9114 1.6302 20.5778 2.7709 19.4316 1.4308 20.7738 0.1948 -1.4567 3.6122 -3.6629 3.6753 -3.6348 4.9232 -4.9776 2.3457 -0.0507 -2.2458 -1.2446 1.274 -4.1567 4.1487 3.6122 -3.6252 2.0168 -1.9326 -0.1412 0.1948 -2.569 2.5625 -4.9562 4.9521 -3.7684 3.7676 3.9369 2.1608 4.9232 -3.9765 -4.9604 -2.0972 2.998 1.1914 -2.9747 -1.9326 3.9369 5.559 5.2739 -3.9896 4.4917 -5.6074 -5.2972 1.5451 0.7981 -4.4955 -0.7209 -0.7209 -1.4567 2.9699 -2.1693 2.1608 -2.8784 2.998 -3.0328 1.3574 -1.1683 1.1914 -1.2679 -3.5628 3.5564 -3.9625 3.9581 -3.3686 3.3659 -5.356 5.3538 -4.762 4.7615 -6.3927 6.3907 -5.1637 5.1652 -6.8165 6.8165 -6.1978 6.1996 4.2543 2.6841 5.5348 -4.2854 -4.7516 -2.6119 1.5722 1.1402 -2.3134 -1.3462 5.0804 5.9531 6.0376 5.8545 5.4913 4.6933 4.7868 5.0369 4.1966 -5.1347 -6.0086 -6.0801 -5.8809 -5.506 -4.7134 0.6294 -4.8009 -5.0351 -4.1902 -0.7209 -0.3818 -0.544 3.1576 3.5608 2.7822 -1.8952 2.755 -3.0798 -3.4648 -2.6771 3.1 2.5781 -3.1357 -2.6119 0.0174 0.0426 1.8713 1.7041 0.8434 -1.7869 -1.607 -0.7488 -2.2008 2.1953 -2.7525 2.7497 -6.7552 6.7521 -4.7897 4.7922 -7.4328 7.433 -6.4435 6.4464 3 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 24 24 25 25 26 26 27 27 28 29 31 33 46 49 52 53 63 64 67 67 68 68 69 70 71 72 73 74 75 76 35 63 67 64 68 65 69 66 70 30 35 32 37 57 60 22 23 65 66 69 71 70 72 73 74 75 76 77 78 77 78 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371F07FFC006000000000000000000000000000000000003C7881000000000000B1FE00001E04100000000D28E5D606BEC8B3C8140AA80135F75C40C2812437123008D8A1B874D80A60FEE0D1B197208866B600D8C8C71000000800000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[11,24-diisopropyl-2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26,28-nonaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28lambda4,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26,28-nonaoxo-20-[[oxo(2-quinoxalinyl)methyl]amino]-11,24-di(propan-2-yl)-9,22-dioxa-28lambda4,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]-2-quinoxalinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26,28-nonaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28&lambda;<SUP>4</SUP>,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26,28-nonaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28lambda4,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26,28-nonakis(oxidanylidene)-11,24-di(propan-2-yl)-20-(quinoxalin-2-ylcarbonylamino)-9,22-dioxa-28lambda4,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[11,24-diisopropyl-3,6,10,13,16,19,23,26,28-nonaketo-2,4,12,15,17,25-hexamethyl-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28lambda4,30-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.5]hentriacontan-7-yl]quinoxaline-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C51H64N12O13S2/c1-26(2)40-50(72)75-21-37(59-43(65)35-20-53-31-16-12-14-18-33(31)57-35)45(67)55-29(6)47(69)61(8)39-24-78(74)25-77-23-38(48(70)62(40)9)60(7)46(68)28(5)54-44(66)36(22-76-51(73)41(27(3)4)63(10)49(39)71)58-42(64)34-19-52-30-15-11-13-17-32(30)56-34/h11-20,26-29,36-41H,21-25H2,1-10H3,(H,54,66)(H,55,67)(H,58,64)(H,59,65) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MLDKYZFZSMZBFV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1116.41572249 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C51H64N12O13S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1117.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)N(C2CSCS(=O)CC(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)N(C2CSCS(=O)CC(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 363 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1116.41572249 78 9 0 9 0 0 0 0 1 -1