6167 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 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 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 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 26 19 27 20 28 24 29 21 22 8 22 35 9 11 30 10 31 32 12 33 34 14 17 13 16 14 15 18 19 20 36 21 37 23 38 20 24 25 24 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 1 1 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 8 7 9 11 30 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 5.3788 7.0622 8.9077 2.2948 2.7031 7.0052 5.4447 5.8786 6.8786 7.5021 5.2551 7.2796 6.3786 5.4776 6.2847 8.1491 4.3686 4.861 7.1408 8.0793 3.4866 6.008 3.8802 3.2697 5.5741 5.2926 7.8863 9.807 2 6.2084 7.4372 6.7406 8.0607 7.8886 4.8264 8.7046 4.3652 5.127 3.6097 6.1327 5.3051 5.0155 4.6749 5.2391 5.9102 7.5351 8.3972 8.2375 10.0781 10.3646 9.5358 1.4075 1.8172 2.5925 -2.2731 -3.44 -2.5513 -0.592 1.2084 3.0308 2.2793 1.3783 1.3783 0.5965 0.5965 -0.3784 -0.8123 -0.3784 -1.8497 -0.9519 1.0161 -1.1411 -2.4431 -1.9912 0.587 3.1055 -1.1372 -0.3695 4.0065 -3.2694 -4.0065 -2.1139 -1.5476 1.9033 1.6473 1.9828 0.3275 1.0812 2.3256 -0.6764 1.6361 -1.7012 -1.695 4.2755 4.5651 3.7375 -3.2159 -3.8871 -3.3229 -4.5174 -4.3577 -3.4956 -2.6715 -1.8428 -1.5564 -1.3649 -2.1401 -1.7304 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 14 15 16 17 18 19 21 23 7 14 17 13 16 15 18 19 20 21 23 20 24 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 740 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07A3800000000000000000000000000000000000000300000000608000000010000001E00100000000C2CC19806320682C004008802A15210028208002020000088804E88C80D272284B11E84302225D6158AA98790F0FF0EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 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 2.1.0 LexiChem openeye.com 2012.02.08 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C22H25NO6/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/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 IAKHMKGGTNLKSZ-INIZCTEOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 399.168188 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C22H25NO6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 399.437 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 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 3.396 Cactvs xemistry.com 2012.02.08 83.1 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 399.168188 29 1 1 0 0 0 0 0 1 2