27424 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 26 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 6 -1 7 -1 8 -1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 32 32 32 33 33 33 34 34 36 36 37 37 38 39 39 39 40 40 41 43 44 45 45 45 47 47 47 48 48 48 49 49 49 30 31 35 38 18 19 20 41 42 43 44 46 23 31 61 25 30 62 26 38 69 35 39 74 34 41 36 43 37 44 40 46 79 42 45 82 24 30 50 27 51 52 28 35 53 29 31 54 34 55 56 32 57 58 33 59 60 36 63 64 37 65 66 67 68 70 71 72 73 40 42 75 76 77 78 47 48 49 46 80 81 83 84 85 86 87 88 89 90 91 2 2 2 2 1 1 1 2 2 2 2 2 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 23 14 24 30 50 3 1 25 15 28 35 53 3 1 26 16 29 31 54 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 14.9904 8.0622 10.6603 9.0622 11.5263 5.5536 3.732 14.1244 7.6066 9.7942 2.866 12.3923 12.3923 9.7942 7.1962 12.3923 8.0622 6.4933 3.732 13.2583 13.2583 10.6603 8.9282 8.5862 7.1962 11.5263 7.6014 6.3301 11.5263 8.0622 10.6603 5.4641 12.3923 7.2594 8.0622 4.5981 12.3923 12.3923 8.9282 13.2583 6.667 9.7942 2.866 13.2583 11.5263 12.3923 5.9009 2 14.1244 9.5793 9.1968 8.5862 6.46 12.2624 6.9908 7.6014 6.7287 5.9316 10.9157 11.3142 9.7942 6.6592 5.0656 5.8626 13.0029 12.6044 7.8794 6.7515 12.9292 4.9966 4.1996 11.7817 12.1803 7.5252 9.3267 8.5297 13.4704 13.8689 13.7953 11.1278 11.9248 10.6603 6.2994 5.426 5.5024 1.69 1.4631 2.31 13.8144 14.6613 14.4344 -3.1617 -1.1617 1.3383 1.8383 1.8383 2.6922 0.3383 -2.6617 4.3609 1.8383 2.8383 -4.6617 4.3383 -0.1617 0.3383 0.3383 2.8383 3.0341 1.3383 -3.1617 2.8383 3.3383 0.3383 1.278 1.3383 -0.1617 1.4516 1.8383 -1.1617 -0.1617 0.3383 1.3383 -1.6617 2.3913 1.8383 1.8383 -2.6617 1.3383 3.3383 1.8383 4.0189 2.8383 1.8383 -4.1617 2.8383 3.3383 4.6617 1.3383 -4.6617 0.8847 1.3856 1.898 0.9133 -0.5867 1.344 0.8316 2.3132 2.3132 -1.054 -1.7443 -0.7817 0.0283 0.8633 0.8633 -1.7694 -1.0791 2.3913 2.0357 0.0283 2.3132 2.3132 -2.554 -3.2443 3.1483 3.8132 3.8132 1.2557 1.946 3.1483 2.3633 2.3633 3.9583 5.1367 5.0602 4.1868 1.8752 1.0283 0.8014 -5.1986 -4.9717 -4.1248 3 3 3 23 25 26 50 53 54 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1200 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BFC00000000200000000000000000000000000000000000000000000000000000001E00140000000828C18004020002D000000800011010000000000000002000818800000040120080201400000016008000001801000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferric;N-[3-[5,8-bis[3-[acetyl(oxido)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-oxido-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[5,8-bis[3-[acetyl(oxido)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-oxidoacetamide;iron(3+) IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[3-[5,8-bis[3-[acetyl(oxido)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-<I>N</I>-oxidoacetamide;iron(3+) IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[5,8-bis[3-[acetyl(oxido)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-oxidoacetamide;iron(3+) IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[3-[5,8-bis[3-[ethanoyl(oxidanidyl)amino]propyl]-3,6,9,12,15,18-hexakis(oxidanylidene)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-oxidanidyl-ethanamide;iron(3+) IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ferric;N-[3-[5,8-bis[3-[acetyl(oxido)amino]propyl]-3,6,9,12,15,18-hexaketo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-oxido-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H42N9O12.Fe/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39;/h19-21H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44);/q-3;+3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GGUNGDGGXMHBMJ-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 740.230228 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H42FeN9O12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 740.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-])[O-].[Fe+3] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NCC(=O)N1)CCCN(C(=O)C)[O-])CCCN(C(=O)C)[O-])[O-].[Fe+3] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 305 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 740.230228 49 3 0 3 0 0 0 0 2 729