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1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 10 8 12 11 14 2 1 11 6 10 7 47 2 1 13 6 16 12 50 2 1 34 28 66 38 41 40 2 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 10.4898 9.9144 8.6574 11.2988 9.6807 9.9658 11.0775 12.3866 8.5789 11.5775 10.7685 11.2679 10.2738 12.3866 12.0775 9.5936 8.9562 13.402 8.2581 12.3857 13.3317 12.7625 13.3373 13.9181 14.1049 9.902 13.783 7.9133 11.6437 13.5469 11.8533 8.9075 10.3087 6.9342 12.8049 8.3197 9.7209 6.2686 8.7264 5.2895 6.5821 4.6238 3.6447 2.9791 2 3.2926 10.0802 11.2022 11.8741 10.6255 13.5867 7.8785 7.7102 13.5223 12.5641 14.5381 14.7108 14.1961 7.6838 8.4406 11.0537 14.1369 11.3933 8.6553 10.9253 6.7398 12.9349 7.7031 9.9731 8.362 5.519 4.7621 5.9933 6.7765 7.1708 4.3943 5.1512 3.4504 2.126 1.393 1.874 2.7039 3.487 3.8814 2.3295 -2.6899 1.1674 2.9173 1.7417 -0.017 1.5205 -0.6061 -1.5362 -0.0183 0.5694 -0.963 -0.9621 0.5694 1.5205 -1.7428 0.213 0.3372 -0.5517 -1.6002 -0.2981 2.3052 -1.9076 -1.1008 1.1059 3.1385 2.0965 -2.2825 -2.2706 -2.8854 -3.2484 3.034 4.0521 -2.0792 -3.5558 3.843 4.8611 -2.8255 4.7566 -2.6222 -3.7751 -3.3685 -3.1652 -3.9115 -3.7082 -4.8611 1.0682 -1.5795 -1.0931 -1.7359 -0.2546 -0.0615 -0.8418 0.2919 2.8926 -1.0987 0.9746 2.5589 -2.8584 -2.6086 -2.0801 -3.0759 -3.6641 2.4676 4.1169 -1.4905 -4.162 3.7782 5.4275 5.2582 -2.0463 -2.2961 -3.9695 -4.3638 -3.5807 -3.9444 -3.6946 -2.5765 -3.1012 -3.5822 -4.3153 -5.0555 -5.4498 -4.6667 8 8 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 11 13 14 14 15 18 20 20 21 22 23 23 25 26 26 29 30 31 32 33 36 37 20 21 8 47 50 15 18 22 25 23 29 24 27 24 30 27 32 33 31 35 35 36 37 39 39 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB800400000000000000000000000000162C580003C60C100000016005801F400001E04004000000CA8C1DE043FC1F30C1002A80335775470C2803031022008D839B864988860F2C0D1B1942008688702C8C8271C89C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,7R,9R)-16-(benzenesulfonyl)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-indol-1-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,7R,9R)-16-(benzenesulfonyl)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-(1-indolyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,7<I>R</I>,9<I>R</I>)-16-(benzenesulfonyl)-5-[(2<I>E</I>)-3,7-dimethylocta-2,6-dienyl]-9-indol-1-yl-2,5,16-triazatetracyclo[7.7.0.0<SUP>2,7</SUP>.0<SUP>10,15</SUP>]hexadeca-10,12,14-triene-3,6-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,7R,9R)-16-(benzenesulfonyl)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-indol-1-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,7R,9R)-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-indol-1-yl-16-(phenylsulfonyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,7R,9R)-16-besyl-5-[(2E)-3,7-dimethylocta-2,6-dienyl]-9-indol-1-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H38N4O4S/c1-26(2)12-11-13-27(3)20-22-38-25-34(42)40-33(35(38)43)24-37(39-23-21-28-14-7-9-18-31(28)39)30-17-8-10-19-32(30)41(36(37)40)46(44,45)29-15-5-4-6-16-29/h4-10,12,14-21,23,33,36H,11,13,22,24-25H2,1-3H3/b27-20+/t33-,36-,37-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LOVQGPYKHXYQRQ-MLWQPLMOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 634.26137688 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H38N4O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 634.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CCCC(=CCN1CC(=O)N2C(C1=O)CC3(C2N(C4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5)N6C=CC7=CC=CC=C76)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CCC/C(=C/CN1CC(=O)N2[C@@H](C1=O)C[C@@]3([C@H]2N(C4=CC=CC=C43)S(=O)(=O)C5=CC=CC=C5)N6C=CC7=CC=CC=C76)/C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 634.26137688 46 3 3 0 1 1 0 0 1 -1