44243471 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 8 8 8 8 8 8 8 8 8 8 8 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 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 6 7 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 26 27 28 28 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 20 31 24 32 25 33 29 34 26 27 35 67 37 68 38 69 37 38 13 27 44 14 16 39 15 40 41 17 42 43 19 22 18 21 19 20 23 24 25 45 26 46 28 47 25 29 30 29 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 36 37 64 38 65 66 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 12 14 16 39 1 1 35 7 36 37 64 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 3.9713 5.6547 7.5002 0.8872 1.2956 5.5977 4.9115 6.6436 2.3134 5.7775 3.1795 4.0371 4.471 5.471 6.0945 3.8475 5.872 4.971 4.0701 4.8772 6.7416 2.961 3.4534 5.7333 6.6718 2.0791 4.6005 2.4726 1.8621 4.1666 3.885 6.4788 8.3994 0.5925 4.9115 4.0455 5.7775 3.1795 4.8009 6.0296 5.3331 6.6531 6.4811 3.4189 7.297 2.9577 3.7194 2.2021 4.7252 3.8976 3.608 3.2673 3.8315 4.5027 6.1275 6.9897 6.83 8.6706 8.957 8.1283 0 0.4097 1.1849 4.3746 4.444 3.647 4.3746 7.1805 1.7765 2.2443 1.0774 1.9661 3.9254 5.7258 7.5482 11.3973 12.3973 12.8973 13.8973 11.3973 6.7967 5.8957 5.8957 5.1139 5.1139 4.139 3.7051 4.139 2.6677 3.5656 5.5335 3.3763 2.0743 2.5263 5.1044 7.623 3.3803 4.1479 8.5239 1.248 0.5109 2.4035 2.9698 12.3973 12.8973 12.8973 12.3973 6.4207 6.1648 6.5002 4.8449 5.5987 6.843 3.841 6.1535 2.8163 2.8224 8.7929 9.0825 8.2549 1.3015 0.6303 1.1945 0 0.1597 1.0218 1.8459 2.6747 2.9611 3.1526 2.3774 2.7871 12.0873 13.3722 13.3722 11.0873 12.7073 12.5873 5 8 8 8 8 8 8 8 8 8 8 8 8 8 3 13 16 16 17 17 18 19 20 21 22 23 24 26 28 35 12 19 22 18 21 20 23 24 25 26 28 25 29 29 7 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 869 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3C00000000000000000000000000000000000000300000000608000000010000001E00100800000C3CE19806320E82C006008802A1D218028208002020000088814E88C80D373684B11E84702225F6158BA987D3F0FF0EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-hydroxybutanedioic 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 2-hydroxybutanedioic 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 2-hydroxybutanedioic 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 2-hydroxybutanedioic 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 2-oxidanylbutanedioic 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;malic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25NO6.C4H6O5/c1-12(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;5-2(4(8)9)1-3(6)7/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);2,5H,1H2,(H,6,7)(H,8,9)/t16-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QJTVTEKHKOKCMO-NTISSMGPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.18971080 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H31NO11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.5 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.C(C(C(=O)O)O)C(=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.C(C(C(=O)O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 178 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 533.18971080 38 2 1 1 0 0 0 0 2 -1