6438440 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 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 12 12 12 13 13 14 14 15 16 16 16 17 17 17 18 18 19 21 21 23 23 24 24 25 25 26 26 27 28 28 29 29 29 30 31 31 31 32 33 5 29 20 31 19 22 11 15 11 18 19 11 22 35 30 33 56 32 33 11 12 13 14 16 17 21 15 23 20 34 24 36 37 38 39 40 41 22 26 20 28 42 25 43 27 44 27 45 30 46 47 48 49 50 51 52 32 53 54 55 57 58 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 10 11 12 13 14 1 1 11 5 6 7 10 3 1 18 6 22 26 46 30 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 7.3929 2.8068 4.4638 7.7825 6.4147 5.5128 6.5945 7.8136 7.8413 4.7967 5.6057 3.9877 5.1057 3.8387 6.1057 3.0742 3.7458 6.1364 4.5646 3.7218 3.1787 6.8628 4.5711 6.6404 5.0849 6.049 6.1265 2.2651 7.7019 6.868 2 6.8851 8.4152 3.3414 7.1815 2.822 2.5078 3.3263 4.3473 3.5958 3.1442 3.2435 3.9511 7.2604 4.7728 5.487 6.4386 1.7635 2.2003 8.2916 7.8935 7.1122 2.3664 1.4998 1.6336 7.995 6.3898 9.0351 1.4896 -0.5656 -1.7695 -1.1341 1.2817 -0.3436 0.3866 -2.4149 -4.0327 1.2817 0.6939 1.8694 2.2327 0.8727 2.2327 1.4627 2.8397 -1.1702 -0.7746 -0.1623 2.4572 -0.7415 3.1267 3.1267 4.0327 -2.1664 4.0327 2.0505 2.4406 -2.7402 0.0253 -3.7401 -3.2138 1.2429 0.5862 2.0291 1.2105 0.8963 2.9897 3.4413 2.6898 3.0738 3.1195 3.1195 4.5685 -2.4282 4.5685 2.4149 1.4339 2.249 3.0303 2.6322 0.5255 0.3917 -0.4748 -1.8221 -4.113 -3.2031 8 8 8 8 3 8 8 8 8 8 8 8 8 8 9 9 11 13 13 15 23 24 25 30 30 33 32 33 10 15 23 24 25 27 27 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 945 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800000000000000000000000000000162C5800030400000000000005801C000001E00140000000E0CC19E063FD097D99400A8033577740282882DB132A029D980F874D88A6822C099B5952008689502D8C9A71080C00F80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S,14E)-9-(1,1-dimethylallyl)-14-(1H-imidazol-5-ylmethylene)-2,11-dimethoxy-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S,14E)-14-(1H-imidazol-5-ylmethylidene)-2,11-dimethoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9<I>S</I>,14<I>E</I>)-14-(1<I>H</I>-imidazol-5-ylmethylidene)-2,11-dimethoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.0<SUP>1,13</SUP>.0<SUP>3,8</SUP>]hexadeca-3,5,7,10-tetraene-12,15-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S,14E)-14-(1H-imidazol-5-ylmethylidene)-2,11-dimethoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S,14E)-14-(1H-imidazol-5-ylmethylidene)-2,11-dimethoxy-9-(2-methylbut-3-en-2-yl)-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (9S,14E)-9-(1,1-dimethylallyl)-14-(1H-imidazol-5-ylmethylene)-2,11-dimethoxy-2,13,16-triazatetracyclo[7.7.0.01,13.03,8]hexadeca-3,5,7,10-tetraene-12,15-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25N5O4/c1-6-22(2,3)23-12-19(32-4)21(31)28-18(11-15-13-25-14-26-15)20(30)27-24(23,28)29(33-5)17-10-8-7-9-16(17)23/h6-14H,1H2,2-5H3,(H,25,26)(H,27,30)/b18-11+/t23-,24?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SOHAVULMGIITDH-WNYKETQYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.19065430 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H25N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C=C)C12C=C(C(=O)N3C1(NC(=O)C3=CC4=CN=CN4)N(C5=CC=CC=C25)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C=C)[C@]12C=C(C(=O)N\3C1(NC(=O)/C3=C\C4=CN=CN4)N(C5=CC=CC=C25)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 99.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 447.19065430 33 2 1 1 1 1 0 0 1 -1