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10.6455 9.2235 13.0673 9.6716 11.3756 12.6746 10.9662 15.3492 6.8644 15.9476 6.3065 7.4286 14.8022 15.5947 6.6154 16.375 5.8357 17.2907 4.9191 18.0965 4.1146 18.3165 3.8903 19.1223 3.0858 18.4151 3.7896 20.0825 2.1247 19.3658 2.838 20.2051 2 12.9129 9.4529 11.0917 11.7822 9.0506 10.1578 9.4042 10.5432 10.7925 11.5347 9.8503 11.8006 13.2919 14.0797 14.4648 9.0522 8.2736 7.8704 15.7046 6.5389 11.1776 12.0226 12.2568 11.1908 10.3504 10.1002 9.2704 9.1988 10.0727 11.1668 11.9594 11.5844 13.0688 13.1532 12.2805 11.1836 10.3855 10.7488 16.1131 6.1098 15.5261 6.3083 15.6085 16.4666 16.2867 6.6532 5.7925 5.9597 6.8172 7.8838 15.4138 14.3461 16.7645 5.449 18.0283 4.184 17.9114 4.2926 20.5778 1.6302 19.4316 2.7709 20.7738 1.4308 -1.4567 0.1948 -1.7508 -2.3779 -0.6642 0.2086 -3.6348 3.6753 -3.6629 3.6122 -2.2458 2.3457 -4.9776 4.9232 1.274 -1.2446 4.1487 -4.1567 -1.9326 2.0168 -3.6252 3.6122 0.1948 -0.1412 2.5625 -2.569 4.9521 -4.9562 3.7676 -3.7684 -2.0972 2.1608 -1.9326 1.1914 -0.7209 -3.9765 3.9369 -2.9747 2.998 -4.9604 4.9232 -1.4567 1.5451 -2.8784 2.9699 -0.7209 0.7981 -4.4955 4.4917 -3.9896 3.9369 -5.6074 -5.2972 5.559 5.2739 2.1608 -2.1693 -1.2679 1.3574 -3.0328 2.998 1.1914 -1.1683 3.5564 -3.5628 3.9581 -3.9625 3.3659 -3.3686 5.3538 -5.356 4.7615 -4.762 6.3907 -6.3927 5.1652 -5.1637 6.8165 -6.8165 6.1996 -6.1978 -2.6119 2.6841 -2.3134 -1.3462 1.5722 1.1402 -0.7209 -0.3818 -4.2854 4.2543 -4.7516 5.5348 -3.0798 -3.4648 -2.6771 3.1576 3.5608 2.7822 -0.544 0.6294 -4.8009 -5.0351 -4.1902 4.7868 5.0369 4.1966 -5.1347 -6.0086 -6.0801 -5.8809 -5.506 -4.7134 5.0804 5.9531 6.0376 5.8545 5.4913 4.6933 0.0426 0.0174 2.755 -1.8952 -1.7869 -1.607 -0.7488 1.8713 1.7041 0.8434 -3.1357 -2.6119 3.1 2.5781 2.1953 -2.2008 2.7497 -2.7525 6.7521 -6.7552 4.7922 -4.7897 7.433 -7.4328 6.4464 -6.4435 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 27 27 28 28 29 29 30 30 31 32 36 37 46 47 56 57 66 67 70 70 71 71 72 73 74 75 76 77 78 79 66 70 67 71 68 72 69 73 33 34 40 41 58 59 25 26 68 69 72 74 73 75 76 77 78 79 80 81 80 81 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2440 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 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 00000371F07FFE006000000000000000000000000000000000003C7881000000000000B1FE00001E04100000000D28E5D606BEC8B3C8140AA80135F75C70C2812437123008D8A1B874D80A60FEE0D1B197208866B600D8C8C71000000800000000000000200000000000000040000000000000 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-3,6,10,13,16,19,23,26,28,28,30,30-dodecaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28lambda6,30lambda6-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-3,6,10,13,16,19,23,26,28,28,30,30-dodecaoxo-20-[[oxo(2-quinoxalinyl)methyl]amino]-11,24-di(propan-2-yl)-9,22-dioxa-28lambda6,30lambda6-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-3,6,10,13,16,19,23,26,28,28,30,30-dodecaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28&lambda;<SUP>6</SUP>,30&lambda;<SUP>6</SUP>-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-3,6,10,13,16,19,23,26,28,28,30,30-dodecaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28lambda6,30lambda6-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-3,6,10,13,16,19,23,26,28,28,30,30-dodecakis(oxidanylidene)-11,24-di(propan-2-yl)-20-(quinoxalin-2-ylcarbonylamino)-9,22-dioxa-28lambda6,30lambda6-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-3,6,10,13,16,19,23,26,28,28,30,30-dodecaketo-2,4,12,15,17,25-hexamethyl-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28lambda6,30lambda6-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/C51H64N12O16S2/c1-26(2)40-50(72)78-21-36(58-42(64)34-19-52-30-15-11-13-17-32(30)56-34)44(66)54-29(6)47(69)61(8)39-24-81(76,77)25-80(74,75)23-38(48(70)62(40)9)60(7)46(68)28(5)55-45(67)37(22-79-51(73)41(27(3)4)63(10)49(39)71)59-43(65)35-20-53-31-16-12-14-18-33(31)57-35/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 MOXSBILZVXBFRY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1164.40046635 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C51H64N12O16S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1165.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)N(C2CS(=O)(=O)CS(=O)(=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(C2CS(=O)(=O)CS(=O)(=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 2021.05.07 387 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1164.40046635 81 8 0 8 0 0 0 0 1 -1