25113322 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 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 2 2 3 3 4 4 5 6 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 24 25 26 26 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 35 35 36 36 37 37 38 18 29 22 30 23 31 27 32 24 25 34 69 39 70 39 11 25 45 12 14 40 13 41 42 15 43 44 17 20 16 19 17 18 21 22 23 46 24 47 26 48 23 27 28 27 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 34 35 39 36 37 65 38 66 38 67 68 1 1 1 1 1 1 1 1 2 2 1 1 1 1 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 2 1 2 1 1 1 1 2 1 1 11 10 12 14 40 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 3.9713 5.6547 7.5002 0.8872 1.2956 5.5977 3.1795 5.7775 4.0455 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 4.0455 5.7775 4.9115 4.9115 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 6.3145 3.5086 6.3145 4.9115 2.6425 5.7775 2.2443 1.0774 1.9661 3.9254 5.7258 7.5482 13.7071 15.2071 15.2071 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 13.7071 13.2071 13.2071 12.2071 12.2071 11.7071 14.7071 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 13.5171 11.8971 11.8971 11.0871 13.3971 15.8271 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 14 14 15 15 16 17 18 19 20 21 22 24 26 33 33 34 35 36 37 10 17 20 16 19 18 21 22 23 24 26 23 27 27 34 35 36 37 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 872 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3C00000000000000000000000000000000000000306000000608000000014000001E00100800000C2CC19806320E82C006008802A1D218028208002420000888814E88C80D273686B51E84716225F6158AB98798F8FF8EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-hydroxybenzoic 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 2-hydroxybenzoic 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 2-hydroxybenzoic 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 2-hydroxybenzoic 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 2-oxidanylbenzoic 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 N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide;salicylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H25NO6.C7H6O3/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;8-6-4-2-1-3-5(6)7(9)10/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);1-4,8H,(H,9,10)/t16-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FJDBYGKCGURUGE-NTISSMGPSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 537.19988157 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H31NO9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 537.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.C1=CC=C(C(=C1)C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.C1=CC=C(C(=C1)C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 141 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 537.19988157 39 1 1 0 0 0 0 0 2 -1