15051717 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 16 17 17 17 18 18 19 19 20 21 21 22 23 24 25 25 25 8 11 11 30 14 20 24 23 24 9 10 14 12 15 10 11 26 12 27 13 28 29 16 18 17 16 19 20 31 32 33 34 35 21 36 22 22 23 37 38 25 39 40 41 1 1 1 1 2 1 1 2 2 1 1 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 1 1 1 1 1 1 1 9 7 10 11 26 3 1 10 7 9 12 27 3 1 11 1 2 9 13 3 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 5.1991 5.418 3.4359 9.0994 10.6549 10.7235 3.5568 5.9357 4.4558 3.6268 5.6769 3.9024 6.9485 2.9976 7.3673 7.7257 2 7.0009 8.0103 8.7519 9.0403 9.4136 9.6666 10.0852 10.4328 4.7721 3.0162 3.8974 3.2881 5.8564 2.0432 1.3815 1.9568 6.4809 7.5533 7.7814 10.0256 9.4422 9.8514 10.6483 11.0141 2.0695 -0.8449 -2.9113 -1.1608 2.1807 -0.5588 -1.1835 1.0869 -0.7447 -0.1855 0.121 0.7758 -0.6736 -2.0125 0.8893 -0.0443 -1.9427 -1.6723 1.7088 -0.2231 1.5538 0.5813 2.3333 -1.3286 -2.2663 -1.2779 -0.0777 1.3958 0.8596 -1.2833 -1.3242 -1.8995 -2.5612 -2.0099 -1.9537 2.285 0.482 2.9113 -2.4818 -2.8476 -2.0508 3 3 3 8 8 8 8 8 8 9 10 11 15 15 16 19 20 21 7 12 2 16 19 20 21 22 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 666 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000000000000000000000016000000000000003C5880000580160000B10000001E00040800000C2CE1980632CE8310060088022DD2D8008208002522002088010E6CC80E6632C4F59B967B28E6C619D8F987FED8F38E40000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (11-acetyl-4-formyl-9-hydroxy-8-methylene-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl) acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid (11-acetyl-4-formyl-9-hydroxy-8-methylene-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (11-acetyl-4-formyl-9-hydroxy-8-methylidene-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-trien-6-yl) acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (11-acetyl-4-formyl-9-hydroxy-8-methylidene-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl) acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (11-ethanoyl-4-methanoyl-8-methylidene-9-oxidanyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl) ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid (11-acetyl-4-formyl-9-hydroxy-8-methylene-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trien-6-yl) ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H16N2O6/c1-8-15-12(4-11(7-20)5-14(15)24-10(3)22)18-6-13-16(17(8,23)25-18)19(13)9(2)21/h4-5,7,13,16,23H,1,6H2,2-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CIMYEIMBKOLLTP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.10083623 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H16N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1C2C1C3(C(=C)C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1C2C1C3(C(=C)C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 96.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 344.10083623 25 3 0 3 0 0 0 0 1 -1