100064 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 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 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 20 20 22 23 24 24 25 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 28 19 29 21 30 26 31 22 23 25 9 23 37 10 13 32 11 33 34 12 35 36 14 16 15 18 15 17 20 19 25 21 22 38 21 24 39 26 27 26 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1 1 1 1 1 1 1 1 2 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 8 10 13 32 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 5.3788 8.9077 7.0622 2.2948 2.7031 7.0052 9.8777 5.4447 5.8786 6.8786 7.5021 7.2796 5.2551 6.3786 5.4776 8.1491 6.2847 4.3686 8.0793 4.861 7.1408 3.4866 6.008 3.8802 9.045 3.2697 5.5741 5.2926 8.8368 7.8863 2 6.2084 7.4372 6.7406 8.0607 7.8886 4.8264 4.3652 5.127 3.6097 9.0842 6.1327 5.3051 5.0155 4.6749 5.2391 5.9102 8.2184 8.7929 9.4553 7.5351 8.3972 8.2375 1.4075 1.8172 2.5925 -2.2731 -2.5513 -3.44 -0.592 1.2084 3.0308 -1.0613 2.2793 1.3783 1.3783 0.5965 -0.3784 0.5965 -0.8123 -0.3784 -0.9519 -1.8497 1.0161 -1.9912 -1.1411 -2.4431 0.587 3.1055 -1.1372 -0.5076 -0.3695 4.0065 -3.2694 -3.5488 -4.0065 -1.5476 1.9033 1.6473 1.9828 0.3275 1.0812 2.3256 1.6361 -1.7012 -1.695 0.1112 4.2755 4.5651 3.7375 -3.2159 -3.8871 -3.3229 -3.5048 -4.1672 -3.5927 -4.5174 -4.3577 -3.4956 -1.3649 -2.1401 -1.7304 3 8 8 8 8 8 8 8 8 8 8 8 8 8 9 12 12 13 13 14 15 16 17 18 19 20 22 24 8 14 16 15 18 17 20 19 21 22 21 24 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 815 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 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 00000371E07A3800000000000000000000000000000000000000300000000608000000010000001E00100000000C2CE19806020682C004008802A95290028208002420000088814C88C80D273684B51E84316225F6158AA9879AFCFFCEA0000308001840004000061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(4-formyl-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 N-(4-formyl-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 <I>N</I>-(4-formyl-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 N-(4-formyl-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 N-(4-methanoyl-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-(4-formyl-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/C23H25NO7/c1-12(26)24-17-8-6-14-16(11-25)21(29-3)23(31-5)22(30-4)20(14)13-7-9-19(28-2)18(27)10-15(13)17/h7,9-11,17H,6,8H2,1-5H3,(H,24,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JUWAUXATKRGHCK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.16310214 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H25NO7 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1CCC2=C(C(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC)C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)NC1CCC2=C(C(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC)C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 100 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 427.16310214 31 1 0 1 0 0 0 0 1 -1