53301256 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 60 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 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 3 4 4 5 5 6 6 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 14 16 16 18 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 28 28 28 30 30 30 31 31 31 32 32 32 33 33 33 15 28 15 17 23 31 27 32 29 33 29 10 17 18 10 11 13 15 12 34 14 35 36 14 19 16 21 20 17 22 25 37 38 24 39 23 40 26 41 27 42 24 43 29 44 45 27 46 30 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 13 11 15 2 1 10 8 9 12 34 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 60 6.6078 7.5859 8.9753 2.6726 10.9457 8.0482 6.4009 7.328 6.9679 6.6589 6.1621 5.6648 7.946 5.3584 7.2769 8.6152 8.3061 7.019 4.9832 4.3492 8.2526 9.6372 3.6498 3.9689 7.6881 9.2698 9.9668 6.9168 7.3791 6.2476 2 11.2584 7.7392 6.3121 5.7466 6.5761 6.6373 6.4716 5.1811 4.165 7.8324 10.0467 3.5554 8.0698 8.2355 9.4591 7.2985 7.4642 5.7869 5.8328 6.7084 2.4588 1.583 1.5412 10.6695 11.4522 11.8473 8.3289 7.5476 7.1496 -3.0168 -3.2247 0.9068 -1.0006 -2.1805 3.76 3.2247 0.3716 -1.3226 -0.3716 -1.9048 -0.3742 -1.5305 -1.3198 -2.2737 -0.7874 0.1637 1.3226 0.4053 -1.5516 -2.526 -0.9882 -0.7881 0.197 2.0658 -2.7504 -1.9764 -3.9679 3.0168 -4.711 -0.2606 -3.1304 4.711 0.4045 -2.365 -2.3664 1.8112 1.0316 0.9929 -2.1436 -2.982 -0.5227 0.659 1.5772 2.3568 -3.3408 -4.4564 -3.6768 -4.2962 -5.1718 -5.1259 0.1564 0.1982 -0.6776 -3.3242 -3.7193 -2.9365 4.9026 5.3007 4.5194 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 10 12 12 13 13 14 16 19 20 21 22 23 26 15 34 14 19 16 21 20 22 24 23 26 27 24 27 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 757 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38000000000000000000000000000001800000003C6080000000000078B14000001E00000000000E2CE19806320E83000400880221D218008208002420000888010E0CC80C263A84B51B86312866C61188A987BADFF39FA0000100001000004000020000200001200009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6aR,11aS)-3,9-dimethoxy-6-(3-methoxy-3-oxo-propyl)-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)-3,9-dimethoxy-6-(3-methoxy-3-oxopropyl)-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>)-3,9-dimethoxy-6-(3-methoxy-3-oxopropyl)-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)-3,9-dimethoxy-6-(3-methoxy-3-oxopropyl)-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)-3,9-dimethoxy-6-(3-methoxy-3-oxidanylidene-propyl)-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-(3-keto-3-methoxy-propyl)-3,9-dimethoxy-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/C25H27NO7/c1-5-33-24(29)25-14-15-12-16(30-2)6-8-18(15)22(25)26(11-10-21(27)32-4)23(28)19-13-17(31-3)7-9-20(19)25/h6-9,12-13,22H,5,10-11,14H2,1-4H3/t22-,25+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HIUIGYMLAMCPQH-RDGATRHJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.17875220 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H27NO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C12CC3=C(C1N(C(=O)C4=C2C=CC(=C4)OC)CCC(=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=C2C=CC(=C4)OC)CCC(=O)OC)C=CC(=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 453.17875220 33 2 2 0 0 0 0 0 1 -1