58715609 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 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 1 1 2 2 3 3 4 4 5 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 19 19 21 21 22 22 23 24 24 25 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 17 28 18 29 20 30 22 46 26 31 23 25 9 25 37 10 13 32 11 33 34 12 35 36 14 16 15 19 15 17 21 18 22 20 20 23 38 24 39 40 41 26 26 42 27 43 44 45 47 48 49 50 51 52 53 54 55 56 57 58 1 1 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 8 13 10 32 2 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 5.3788 8.9077 7.0622 9.8777 2.2948 2.7031 7.0052 5.4447 5.8786 6.8786 7.5021 7.2796 5.2551 6.3786 5.4776 8.1491 6.2847 8.0793 4.3686 7.1408 4.861 9.045 3.4866 3.8802 6.008 3.2697 5.5741 5.2926 9.807 7.8863 2 6.2084 7.4372 6.7406 8.0607 7.8886 4.8264 4.3652 5.127 9.4728 8.6773 3.6097 6.1327 5.3051 5.0155 10.4332 4.6749 5.2391 5.9102 10.0781 10.3646 9.5358 7.5351 8.3972 8.2375 1.4075 1.8172 2.5925 -2.2731 -2.5513 -3.44 -1.0613 -0.592 1.2084 3.0308 2.2793 1.3783 1.3783 0.5965 -0.3784 0.5965 -0.8123 -0.3784 -0.9519 -1.8497 -1.9912 1.0161 -2.4431 -1.1411 -0.5076 0.587 -1.1372 3.1055 -0.3695 4.0065 -3.2694 -2.1139 -4.0065 -1.5476 1.9033 1.6473 1.9828 0.3275 1.0812 2.3256 1.6361 -1.7012 -0.0588 -0.0084 -1.695 4.2755 4.5651 3.7375 -0.7859 -3.2159 -3.8871 -3.3229 -2.6715 -1.8428 -1.5564 -4.5174 -4.3577 -3.4956 -1.3649 -2.1401 -1.7304 6 8 8 8 8 8 8 8 8 8 8 8 8 8 9 12 12 13 13 14 15 16 17 18 19 21 23 24 8 14 16 15 19 17 21 18 20 20 23 24 26 26 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 787 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07A3800000000000000000000000000000000000000300000000608000000010000001E00100800000C2CE19806020682C006008802A15210028208002020000088804C88C80D372284B11E84702225D6158AB987D0F0FF0EA0000308001840004000061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(7R)-4-(hydroxymethyl)-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 N-[(7R)-4-(hydroxymethyl)-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 <I>N</I>-[(7<I>R</I>)-4-(hydroxymethyl)-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 N-[(7R)-4-(hydroxymethyl)-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 N-[(7R)-4-(hydroxymethyl)-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-[(7R)-9-keto-1,2,3,10-tetramethoxy-4-methylol-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27NO7/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/h7,9-10,17,25H,6,8,11H2,1-5H3,(H,24,26)/t17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XOAUTVKFAKCYKZ-QGZVFWFLSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.17875220 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27NO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1CCC2=C(C(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N[C@@H]1CCC2=C(C(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 429.17875220 31 1 1 0 0 0 0 0 1 -1