44242850 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 16 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 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 2 2 3 3 4 4 5 5 6 7 8 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 25 26 27 27 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 35 36 36 37 37 38 39 40 40 40 8 9 10 34 19 30 23 31 24 32 28 33 25 26 73 12 26 46 13 15 41 14 42 43 16 44 45 18 21 17 20 18 19 22 23 24 47 25 48 27 49 24 28 29 28 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 36 37 38 39 40 38 66 39 67 68 69 70 71 72 1 2 2 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 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 2 1 2 1 1 1 1 2 1 1 1 1 1 1 12 11 13 15 41 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 4.4785 3.9713 5.6547 7.5002 0.8872 1.2956 5.5977 4.4785 5.4785 3.4785 4.0371 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 4.1666 3.885 6.4788 8.3994 0.5925 4.4785 4.4785 3.6125 5.3445 3.6125 5.3445 4.4785 3.8549 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 3.0755 5.8815 3.0755 5.8815 3.8585 4.4785 5.0985 5.0154 4.62 10.1787 9.0118 9.9006 11.8598 13.6602 15.4827 5.62 4.62 4.62 14.7311 13.8302 13.8302 13.0483 13.0483 12.0734 11.6395 12.0734 10.6021 11.5 13.4679 11.3107 10.0088 10.4607 13.0388 15.5574 11.3147 12.0823 16.4584 9.1824 8.4453 10.3379 10.9042 3.62 1.62 3.12 3.12 2.12 2.12 0.62 13.8996 14.0992 14.4346 12.7793 13.5331 14.7775 11.7754 14.0879 10.7507 10.7568 16.7274 17.017 16.1893 9.2359 8.5647 9.129 7.9344 8.0941 8.9563 9.7804 10.6091 10.8955 11.087 10.3118 10.7215 3.43 3.43 1.81 1.81 0.62 0 0.62 5.93 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 15 15 16 16 17 18 19 20 21 22 23 25 27 34 34 35 35 36 37 11 18 21 17 20 19 22 23 24 25 27 24 28 28 36 37 38 39 38 39 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 946 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A3C00400000000000000000000000000000000000306000000608000000014000001E04100800000C2CC1D806320782C004828802A1521072C208402020000888984E88C80D272284B11E84302225D6158AA98790F0FF0EB0000108001840006000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methylbenzenesulfonic 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 4-methylbenzenesulfonic 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 4-methylbenzenesulfonic 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 4-methylbenzenesulfonic 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 4-methylbenzenesulfonic 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;tosylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25NO6.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);2-5H,1H3,(H,8,9,10)/t16-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JHEKJIZMMKURLU-NTISSMGPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.18760280 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H33NO9S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=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 2021.05.07 CC1=CC=C(C=C1)S(=O)(=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 2021.05.07 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.18760280 40 1 1 0 0 0 0 0 2 -1