53475898 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 32 33 34 35 35 36 36 37 37 38 38 39 39 40 40 41 42 45 46 47 48 49 49 50 50 53 53 53 54 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 62 62 62 63 33 55 34 56 41 57 42 58 43 59 44 60 51 61 52 62 45 46 47 48 63 115 64 116 63 64 19 47 75 20 48 76 21 25 65 22 26 66 23 67 68 24 69 70 27 71 72 28 73 74 31 37 32 38 29 35 30 36 31 33 32 34 39 40 41 42 43 77 44 78 45 79 46 80 49 81 50 82 43 44 51 52 53 54 51 83 52 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 64 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 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 2 1 2 1 2 1 2 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 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 19 17 21 25 65 1 1 20 18 22 26 66 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 9.6488 9.6488 11.3322 11.3322 13.1777 13.1777 6.5647 6.5647 6.9731 6.9731 11.2752 11.2752 0.5369 3.135 1.403 2.269 9.7146 9.7146 10.1485 10.1485 11.1485 11.1485 11.772 11.772 9.525 9.525 11.5495 11.5495 10.6485 10.6485 9.7476 9.7476 10.5547 10.5547 12.4191 12.4191 8.6385 8.6385 9.1309 9.1309 11.4108 11.4108 12.3492 12.3492 7.7566 7.7566 10.278 10.278 8.1501 8.1501 7.5396 7.5396 9.8441 9.8441 9.5625 9.5625 12.1563 12.1563 14.0769 14.0769 6.27 6.27 1.403 2.269 10.4784 9.5324 11.7071 11.0106 11.7071 11.0106 12.3306 12.1586 12.3306 12.1586 9.0964 9.0964 12.9745 12.9745 8.6352 8.6352 9.3969 9.3969 7.8796 7.8796 10.4027 9.5751 9.2855 10.4027 9.5751 9.2855 8.9448 9.509 10.1802 8.9448 9.509 10.1802 11.805 12.6672 12.5075 11.805 12.6672 12.5075 14.3481 14.6345 13.8058 14.3481 14.6345 13.8058 5.6775 6.0872 6.8624 5.6775 6.0872 6.8624 0 3.672 2.2443 13.3324 1.0774 12.1655 1.9661 13.0542 3.9254 15.0135 5.7258 16.8139 7.5482 18.6363 10.3353 9.8353 8.8353 11.3353 6.7967 17.8848 5.8957 16.9838 5.8957 16.9838 5.1139 16.202 5.1139 16.202 4.139 15.2271 3.7051 14.7932 4.139 15.2271 2.6677 13.7558 3.5656 14.6536 5.5335 16.6216 3.3763 14.4644 2.0743 13.1624 2.5263 13.6144 5.1044 16.1925 7.623 18.711 3.3803 14.4683 4.1479 15.236 8.5239 19.612 1.248 12.3361 0.5109 11.599 2.4035 13.4916 2.9698 14.0579 9.8353 10.3353 6.4207 17.0532 6.1648 6.5002 17.2528 17.5883 4.8449 5.5987 15.933 16.6867 6.843 17.9311 3.841 14.9291 6.1535 17.2416 2.8163 13.9043 2.8224 13.9105 8.7929 9.0825 8.2549 19.881 20.1706 19.343 1.3015 0.6303 1.1945 12.3896 11.7184 12.2826 0 0.1597 1.0218 11.0881 11.2478 12.1099 1.8459 2.6747 2.9611 12.934 13.7627 14.0491 3.1526 2.3774 2.7871 14.2406 13.4654 13.8751 10.0253 10.1453 5 5 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 19 20 25 25 26 26 27 27 28 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 45 46 49 50 17 18 31 37 32 38 29 35 30 36 33 34 39 40 41 42 43 44 45 46 49 50 43 44 51 52 51 52 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 811 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3E0000000000000000000000000000000000000030600000060C000000014000001E00100800000C2CC19806320E82C006008802A1D218028208002020000088804E88C80D272284B11E84302225D6158BA98790F0FF0EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 oxalic acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 oxalic acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 oxalic acid;<I>N</I>-[(7<I>S</I>)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5<I>H</I>-benzo[a]heptalen-7-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 oxalic acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethanedioic acid;N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;oxalic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C22H25NO6.C2H2O4/c2*1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;3-1(4)2(5)6/h2*7,9-11,16H,6,8H2,1-5H3,(H,23,24);(H,3,4)(H,5,6)/t2*16-;/m00./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PSVCQWWQZMIIOS-WUBQCMAVSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 888.33168358 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C46H52N2O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 888.9 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)OC)OC)OC)OC.CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.C(=O)(C(=O)O)O 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)OC)OC)OC)OC.CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.C(=O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 241 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 888.33168358 64 2 2 0 0 0 0 0 3 -1