44149770 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 16 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 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 7 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 27 28 29 29 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 43 43 44 44 44 45 45 46 46 47 8 9 13 37 21 36 25 38 26 39 30 44 27 28 48 92 48 14 28 54 31 32 15 17 49 16 50 51 18 52 53 20 23 19 22 20 21 24 25 26 55 27 56 29 57 26 30 33 30 58 34 59 60 35 61 62 63 64 65 40 66 67 41 68 69 70 71 72 42 43 73 74 75 76 77 78 79 80 81 82 83 84 45 85 46 86 87 88 89 47 90 47 91 48 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 14 12 15 17 49 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 4.4785 3.9713 5.6547 7.5002 0.8872 1.2956 5.5977 5.4785 3.4785 3.6125 5.3445 4.0371 4.4785 4.471 5.471 6.0945 3.8476 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 5.3445 3.6125 4.1666 5.3445 3.6125 3.885 4.4785 6.4788 8.3994 6.2105 2.7464 3.6125 5.3445 0.5925 3.6125 5.3445 4.4785 4.4785 3.8549 6.0296 5.3331 6.6531 6.4811 3.4189 7.297 2.9577 3.7194 2.2021 5.5566 5.9551 3.0019 3.4004 4.7252 3.8976 3.608 5.1325 4.734 4.2231 3.8245 3.2673 3.8315 4.5027 6.1275 6.9897 6.83 8.6706 8.957 8.1283 6.5206 6.7475 5.9006 3.0564 2.2095 2.4364 3.0755 5.8815 0 0.4097 1.1849 3.0755 5.8815 3.6125 5.12 12.9049 11.7381 12.6268 14.586 16.3864 18.2089 5.12 5.12 0.62 0.62 17.4574 6.12 16.5564 16.5564 15.7746 15.7746 14.7996 14.3658 14.7996 13.3284 14.2262 16.1942 14.037 12.735 13.1869 15.7651 18.2836 14.0409 14.8086 6.62 6.62 19.1846 7.62 7.62 11.9087 4.12 11.1716 13.0641 8.12 8.12 3.62 3.62 13.6305 2.62 2.62 2.12 1.12 16.6258 16.8254 17.1609 15.5056 16.2593 17.5037 14.5017 16.8142 13.4769 13.483 6.0374 6.7277 6.7277 6.0374 19.4536 19.7432 18.9156 8.2026 7.5123 7.5123 8.2026 11.9621 11.291 11.8552 10.6607 10.8203 11.6825 12.5066 13.3353 13.6217 7.5831 8.43 8.6569 8.6569 8.43 7.5831 3.93 3.93 13.8132 13.038 13.4477 2.31 2.31 0 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 17 17 18 18 19 20 21 22 23 24 25 27 29 37 37 42 43 45 46 12 20 23 19 22 21 24 25 26 27 29 26 30 30 42 43 45 46 47 47 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 00000371F07F3C00400000000000000000000000000000000000306000000608000000014000001E04104800000C2CC1D806320F82C006028802A1D21872C208102420000888994E88C80D273284B51E84712225D6158AB98798F8FF8EB0000108001840006000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(dipropylsulfamoyl)benzoic 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 2021.10.14 4-(dipropylsulfamoyl)benzoic 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 2021.10.14 4-(dipropylsulfamoyl)benzoic 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 2021.10.14 4-(dipropylsulfamoyl)benzoic 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 2021.10.14 4-(dipropylsulfamoyl)benzoic 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 2021.10.14 4-(dipropylsulfamoyl)benzoic acid;N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H25NO6.C13H19NO4S/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;1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);5-8H,3-4,9-10H2,1-2H3,(H,15,16)/t16-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WFUGJIWKCBYGJL-NTISSMGPSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 684.27166678 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C35H44N2O10S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 684.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O.CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 166 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 684.27166678 48 1 1 0 0 0 0 0 2 2