71197436 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 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 8 9 9 9 10 11 11 11 12 12 13 13 13 14 15 15 15 16 17 17 18 18 19 19 20 22 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 26 20 27 21 28 23 29 22 24 9 24 39 10 12 15 30 10 11 31 17 13 32 33 14 16 14 34 35 18 19 36 37 20 22 38 21 40 23 41 21 23 25 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 10 12 15 30 3 1 9 7 11 10 31 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 5.3788 7.0622 8.9077 2.2948 2.7031 7.0052 5.4447 5.4776 5.8786 5.2551 6.8786 6.3786 7.5021 7.2796 4.861 6.2847 4.3686 8.1491 3.8802 7.1408 8.0793 3.4866 3.2697 6.008 5.5741 5.2926 7.8863 9.807 2 5.6135 6.2084 7.4372 6.7406 8.0607 7.8886 4.72 5.418 4.3652 4.8264 8.7046 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 -0.3784 1.3783 0.5965 1.3783 -0.8123 0.5965 -0.3784 -1.1411 -1.8497 1.0161 -0.9519 -1.1372 -2.4431 -1.9912 0.587 -0.3695 3.1055 4.0065 -3.2694 -4.0065 -2.1139 -1.5476 -0.9833 1.9033 1.6473 1.9828 0.3275 1.0812 -1.7449 -1.4134 1.6361 2.3256 -0.6764 -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 3 5 8 8 8 8 8 8 8 9 12 12 14 16 18 20 15 7 14 16 18 20 21 21 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 687 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3800000000000000000000000000000000000000300000000608000000010000001E00100000000D2CC19806320682C004008802A15210028208002020000088804E88C80D272284B11E84302225D6158AA98790F0FF0EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7,12,12a-tetrahydro-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-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7,12,12a-tetrahydro-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>S</I>)-1,2,3,10-tetramethoxy-9-oxo-6,7,12,12<I>a</I>-tetrahydro-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-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7,12,12a-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7,12,12a-tetrahydro-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-6,7,12,12a-tetrahydro-5H-benzo[a]heptalen-7-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H27NO6/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/h9-11,14,16H,6-8H2,1-5H3,(H,23,24)/t14?,16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CHGIWKPEPJZODD-WMCAAGNKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.18383758 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H27NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1CCC2=CC(=C(C(=C2C3C1=CC(=O)C(=CC3)OC)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3C1=CC(=O)C(=CC3)OC)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 83.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.18383758 29 2 1 1 0 0 0 0 1 -1