60147491 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 92 93 94 95 96 97 98 99 100 101 29 8 8 8 8 8 8 8 8 8 8 8 8 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 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 1 1 2 4 -1 5 -1 1 1 1 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 29 30 30 31 31 32 33 34 35 36 36 37 37 38 39 40 40 41 41 42 43 44 45 48 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 2 3 4 5 32 33 34 35 38 52 39 53 44 54 45 55 46 56 47 57 48 49 16 48 70 17 49 71 18 20 58 19 21 59 22 60 61 23 62 63 24 30 25 31 26 64 65 27 66 67 28 36 29 37 28 40 29 41 38 39 32 68 33 69 34 35 42 43 42 72 43 73 44 45 46 74 47 75 76 77 46 47 50 51 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 6 6 6 6 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 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 16 14 18 20 58 1 1 17 15 19 21 59 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 7.5772 8.051 8.5554 6.5932 7.1053 4.2131 7.6678 2.7338 7.8119 3.1861 9.6429 8.9013 12.7908 8.5272 11.2344 7.5508 10.7957 7.3317 11.4041 6.9572 9.8149 6.4639 11.1845 5.9764 9.1914 5.5972 10.3015 5.3806 9.4161 7.5718 9.5924 7.36 8.6914 6.459 7.7904 5.3638 8.1914 4.427 8.5655 4.8752 10.3976 5.5782 7.5679 3.6891 8.6381 3.9147 9.5603 9.2025 12.232 10.1789 12.6707 3.2602 6.8373 2 7.8869 3.415 10.5473 7.9866 11.4121 7.4675 7.9517 11.7922 11.9621 6.0769 6.8496 11.8045 11.3228 8.1755 10.0771 8.714 10.8879 4.7597 7.9224 5.0217 10.9603 5.0914 6.9634 10.3128 10.7842 10.045 12.1136 12.9427 13.2279 3.4482 2.6694 3.0722 7.1827 6.3225 6.492 1.5788 1.545 2.4212 8.5051 7.9333 7.2686 2.8114 3.5569 4.0185 10.8119 11.108 10.2827 -0.3351 -1.2157 -0.1584 -0.5136 0.5399 -3.1301 4.0969 -4.4889 6.12 -6.446 6.9927 -5.8926 2.103 -4.2014 1.3431 -4.4174 2.2417 -5.354 3.011 -3.6604 2.2351 -5.7691 3.9669 -3.6591 3.017 -5.3517 4.3936 -4.4144 3.9717 -2.8961 1.2602 -1.9385 0.8263 -1.5046 1.2602 -2.8931 3.017 -4.1069 4.5375 -6.0464 5.4107 -1.9361 2.2351 -4.7848 5.5566 -5.761 5.9961 -4.939 1.2737 -4.7231 0.3751 -2.8268 4.654 -5.1682 7.1172 -7.4195 7.4195 -4.8584 2.1752 -5.959 -5.3568 2.5275 3.2813 -6.2535 -6.2545 3.9672 4.5713 -3.0373 0.8736 -3.6102 0.829 -3.0327 3.5756 -6.6488 5.671 -1.5521 2.3731 -5.3284 -4.5892 -4.1177 0.1031 -0.182 0.6471 -2.236 -2.6388 -3.4177 5.1688 4.9994 4.1391 -4.7132 -5.5894 -5.6232 7.0708 7.7355 7.1637 -7.5614 -8.023 -7.2775 6.8588 7.684 7.9802 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 17 20 20 21 21 24 25 26 26 27 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 44 45 14 15 24 30 25 31 36 37 28 40 29 41 38 39 32 33 34 35 42 43 42 43 44 45 46 47 46 47 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1580 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C0000000004000000000000000000010200000030600000060C000000814000001E00100000000C2CC19806320682C004008802A15210028208002020000088804E88C80D272284B11A84302225D6158AA98790F0FF0EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 copper;(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-olate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 copper;(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-olate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 copper;(7<I>S</I>)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5<I>H</I>-benzo[a]heptalen-10-olate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 copper;(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-olate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 copper;(7S)-7-acetamido-1,2,3-trimethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-10-olate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 cupric;(7S)-7-acetamido-9-keto-1,2,3-trimethoxy-6,7-dihydro-5H-benzo[a]heptalen-10-olate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C21H23NO6.Cu/c2*1-11(23)22-15-7-5-12-9-18(26-2)20(27-3)21(28-4)19(12)13-6-8-16(24)17(25)10-14(13)15;/h2*6,8-10,15H,5,7H2,1-4H3,(H,22,23)(H,24,25);/q;;+2/p-2/t2*15-;/m00./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SDYRYZPVHYXIHV-ZFQYHYQMSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 831.219022 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C42H44CuN2O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 832.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)[O-])OC)OC)OC.CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)[O-])OC)OC)OC.[Cu+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)[O-])OC)OC)OC.CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)[O-])OC)OC)OC.[Cu+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 194 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 831.219022 57 2 2 0 0 0 0 0 3 -1