59762550 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 8 8 8 8 8 8 7 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 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 22 23 24 24 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 16 27 20 28 21 29 25 31 22 23 9 22 37 26 30 47 10 12 32 11 33 34 13 35 36 15 18 14 17 15 16 19 20 21 38 23 39 24 40 21 26 25 25 41 42 43 44 45 46 48 49 50 51 52 53 54 55 56 57 58 59 1 1 1 1 1 1 1 1 2 2 1 1 1 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 1 9 7 10 12 32 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 5.3788 7.0622 8.9077 2.2948 7.0052 2.7031 5.4447 6.1374 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 6.008 3.4866 3.8802 3.2697 5.5741 5.2926 7.8863 9.807 5.7036 2 6.2084 7.4372 6.7406 8.0607 7.8886 4.8264 8.7046 4.3652 5.127 3.6096 5.1303 5.0707 4.6749 5.2391 5.9102 6.7557 7.5351 8.3972 8.2375 10.0781 10.3646 9.5358 6.2622 5.4346 5.145 1.4075 1.8172 2.5925 -3.1368 -4.3036 -3.4149 -1.4556 2.1672 0.3448 1.4157 3.9691 0.5147 0.5147 -0.2671 -0.2671 -1.242 -1.6759 -1.242 -2.7133 -1.8155 0.1525 -2.0047 -3.3067 -2.8548 2.2419 -0.2766 -2.0008 -1.2331 3.1429 -4.133 -4.8701 -2.9775 4.8701 -2.4112 1.0397 0.7837 1.1192 -0.5361 0.2176 1.462 -1.54 0.7725 -2.5648 -2.5586 3.5758 2.781 -4.0795 -4.7507 -4.1865 3.9228 -5.381 -5.2213 -4.3592 -3.5351 -2.7064 -2.42 5.1391 5.4287 4.6011 -2.2285 -3.0037 -2.594 5 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 23 24 7 15 18 14 17 16 19 20 21 23 24 21 25 25 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 774 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800000000000000000000000000000000000000300000000608000000010000001E00100000000C2CC19806320682C004008802A1521002820800202000008880CE88C80D672284B13E94302225D6158AA98790F0FF0EA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(methylamino)-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 2021.05.07 2-(methylamino)-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 2021.05.07 2-(methylamino)-<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 2021.05.07 2-(methylamino)-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 2021.05.07 2-(methylamino)-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 2021.05.07 N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-2-(methylamino)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H28N2O6/c1-24-12-20(27)25-16-8-6-13-10-19(29-3)22(30-4)23(31-5)21(13)14-7-9-18(28-2)17(26)11-15(14)16/h7,9-11,16,24H,6,8,12H2,1-5H3,(H,25,27)/t16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KEICGSQINGOKMX-INIZCTEOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.19473662 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H28N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNCC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNCC(=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 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 428.19473662 31 1 1 0 0 0 0 0 1 -1