53301240 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 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 2 3 4 4 5 5 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 15 15 17 17 18 18 18 19 19 20 20 21 21 22 23 24 24 25 27 27 27 28 28 28 29 29 29 30 30 30 14 27 14 16 22 29 26 30 26 9 16 18 9 10 12 14 11 31 13 32 33 13 17 15 20 19 16 21 23 34 26 35 36 22 37 24 38 25 39 23 40 25 41 42 28 43 44 45 46 47 48 49 50 51 52 53 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 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 8 9 12 10 14 2 1 9 7 8 11 31 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 6.6078 7.5859 8.9753 2.6726 7.3791 8.6662 7.328 6.9679 6.6589 6.1621 5.6648 7.946 5.3584 7.2769 8.6152 8.3061 4.9832 7.019 4.3492 8.2526 9.6372 3.6498 3.9689 9.2698 9.9668 7.6881 6.9168 6.2476 2 8.0482 6.3121 5.7466 6.5761 5.1811 6.6373 6.4716 4.165 7.8324 10.0467 3.5554 9.4591 10.5737 7.2985 7.4642 5.7869 5.8328 6.7084 2.4588 1.583 1.5412 8.509 8.4631 7.5875 -2.5413 -2.7492 1.3823 -0.5251 3.4924 2.3334 0.8471 -0.8471 0.104 -1.4293 0.1014 -1.055 -0.8443 -1.7982 -0.3119 0.6392 0.8809 1.7982 -1.0761 -2.0505 -0.5127 -0.3125 0.6725 -2.2749 -1.5008 2.5413 -3.4924 -4.2355 0.2149 4.2355 0.88 -1.8895 -1.8909 1.4684 2.2867 1.5071 -1.668 -2.5064 -0.0472 1.1345 -2.8653 -1.6274 -3.9809 -3.2013 -3.8206 -4.6962 -4.6504 0.632 0.6737 -0.2021 3.8206 4.6962 4.6504 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 9 11 11 12 12 13 15 17 19 20 21 22 24 14 31 13 17 15 20 19 21 23 22 24 25 23 25 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 695 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 0 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 00000371E07A38000000000000000000000000000001800000003C6080000000000078B14000001E00000000000E2CE19806320E83000400880221D218008208002420000888018E0CC80E263A84B53B87312866C61198A98798DFF39FA0000100001000004000020000200001200009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6aR,11aS)-9-methoxy-6-(2-methoxy-2-oxo-ethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR,11aS)-9-methoxy-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6<I>a</I><I>R</I>,11<I>a</I><I>S</I>)-9-methoxy-6-(2-methoxy-2-oxoethyl)-5-oxo-6<I>a</I>,11-dihydroindeno[1,2-c]isoquinoline-11<I>a</I>-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6aR,11aS)-9-methoxy-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6aR,11aS)-9-methoxy-6-(2-methoxy-2-oxidanylidene-ethyl)-5-oxidanylidene-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR,11aS)-5-keto-6-(2-keto-2-methoxy-ethyl)-9-methoxy-6a,11-dihydroinden[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H23NO6/c1-4-30-22(27)23-12-14-11-15(28-2)9-10-16(14)20(23)24(13-19(25)29-3)21(26)17-7-5-6-8-18(17)23/h5-11,20H,4,12-13H2,1-3H3/t20-,23+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MYSIJCLJGHOVGE-OFNKIYASSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.15253745 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H23NO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C12CC3=C(C1N(C(=O)C4=CC=CC=C24)CC(=O)OC)C=CC(=C3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=CC=CC=C24)CC(=O)OC)C=CC(=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 82.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 409.15253745 30 2 2 0 0 0 0 0 1 -1