16717692 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 29 11 11 8 8 8 8 8 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 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 2 1 3 1 5 -1 7 -1 9 -1 10 -1 11 -1 12 -1 1 1 1 1 4 5 6 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 25 25 26 27 28 29 29 30 32 33 33 34 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 41 41 41 42 42 43 43 43 44 44 44 45 45 9 10 11 12 31 39 39 46 46 13 16 14 17 18 20 21 22 15 19 15 25 23 24 26 27 28 26 29 24 31 30 32 28 33 30 34 31 39 47 36 27 35 48 38 49 32 37 50 40 34 41 42 43 51 52 53 54 55 44 56 57 58 59 60 61 62 63 64 65 66 45 67 46 68 69 70 71 72 73 74 6 6 6 6 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 2 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 23 15 31 39 47 3 1 16 9 24 26 18 48 1 1 21 12 33 28 17 49 1 1 22 12 34 30 20 50 1 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 6.5691 13.7796 11.1914 7.9191 10.1985 10.4041 12.9136 12.0475 6.5908 8.0035 5.1763 6.5594 7.3453 8.569 8.2872 5.8362 8.5375 4.6424 7.0618 4.6424 7.3453 5.8049 8.8119 6.1198 9.4495 4.9259 9.4495 8.2556 3.732 4.8945 7.8485 3.732 7.0303 6.0883 10.3155 5.5312 2.866 10.2452 9.8048 2.9362 7.6059 5.4955 11.1815 2 5.8966 12.0475 9.1397 4.4702 8.6722 4.4597 9.9169 10.714 5.0299 5.1662 6.0324 2.4675 3.2646 10.6207 10.7386 9.8698 3.3116 2.4428 2.5608 8.1129 7.9628 7.0989 4.8793 11.58 10.783 2.31 1.4631 1.69 6.5128 5.529 -0.101 -1.0387 -3.6664 -4.418 -3.5477 -1.8279 -0.5387 -2.0387 -1.3875 -0.0992 -0.0992 1.1892 -1.9531 -0.7906 -1.7011 -1.9846 0.6552 -0.8222 -2.8635 0.6238 1.8177 1.7862 -2.5098 -2.8635 -0.5387 -1.7011 0.4031 1.5341 -0.5701 1.5341 -3.4205 0.3717 2.6966 2.6966 -1.0387 -3.6719 -1.0701 1.0087 -2.6285 0.9772 3.5143 3.5019 -0.5387 -0.5701 4.418 -1.0387 -1.9835 -2.1216 1.9933 1.9762 -1.5136 -1.5136 -3.307 -4.1731 -4.0368 -1.545 -1.545 0.5153 1.3842 1.5021 1.4706 1.3526 0.4838 3.1574 4.0213 3.8712 3.4333 -0.0638 -0.0637 -0.0331 -0.2601 -1.107 4.4866 4.9173 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 9 9 10 10 11 11 12 12 13 14 16 17 18 19 20 21 22 23 25 29 33 13 16 14 17 18 20 21 22 19 25 24 27 29 24 32 33 34 39 27 32 34 -4 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1510 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07FB830000000040000000000000000000162C4081020408100000010005881E000001E00000000000D0C819E00028892081000A803A4F24C008280202102200898213044D808207EC8909184000864E000C8C907BCD9F39E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;(8Z,14Z,18Z)-22-(2-carboxylatoethyl)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-vinyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18,20-decaene-3-carboxylate;copper IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;(8Z,14Z,18Z)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18,20-decaene-3-carboxylate;copper IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;(8<I>Z</I>,14<I>Z</I>,18<I>Z</I>)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.1<SUP>5,8</SUP>.1<SUP>10,13</SUP>.1<SUP>15,18</SUP>.0<SUP>2,6</SUP>]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18,20-decaene-3-carboxylate;copper IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;(8Z,14Z,18Z)-22-(2-carboxylatoethyl)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-4-oxo-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18,20-decaene-3-carboxylate;copper IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;copper;(8Z,14Z,18Z)-16-ethenyl-11-ethyl-12,17,21,26-tetramethyl-22-(3-oxidanidyl-3-oxidanylidene-propyl)-4-oxidanylidene-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18,20-decaene-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 disodium;(8Z,14Z,18Z)-22-(2-carboxylatoethyl)-11-ethyl-4-keto-12,17,21,26-tetramethyl-16-vinyl-7,23,24,25-tetrazanidahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(22),2(6),5(26),8,10,12,14,16,18,20-decaene-3-carboxylate;copper InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H33N4O5.Cu.2Na/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21;;;/h7,11-13,30H,1,8-10H2,2-6H3,(H5-,35,36,37,38,39,40,41,42,43);;;/q-1;;2*+1/p-5/b21-11-,22-12?,23-11?,24-13-,25-12-,26-13?,31-29?;;; InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XSEXFOMVYDMIDW-WSXKCGQDSA-I Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 681.115106 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H28CuN4Na2O5-4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 682.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C2C=C3C(=C4C(=O)C(C(=C4[N-]3)C5=C(C(=C([N-]5)C=C6C(=C(C(=CC(=C1C)[N-]2)[N-]6)C=C)C)C)CCC(=O)[O-])C(=O)[O-])C.[Na+].[Na+].[Cu] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=C2/C=C\3/C(=C4C(=O)C(C(=C4[N-]3)C5=C(C(=C([N-]5)/C=C\6/C(=C(/C(=C/C(=C1C)[N-]2)/[N-]6)C=C)C)C)CCC(=O)[O-])C(=O)[O-])C.[Na+].[Na+].[Cu] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 681.115106 46 1 0 1 3 3 0 0 4 15