15051750 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 8 8 8 8 8 8 7 7 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 5 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 13 13 14 14 15 16 17 17 18 19 19 20 20 20 21 21 22 23 8 11 11 31 16 17 37 18 38 23 9 10 16 12 15 10 11 24 12 25 13 26 27 14 17 28 15 18 19 20 29 30 22 21 32 33 34 35 22 23 36 39 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 9 7 10 11 24 3 1 10 7 9 12 25 3 1 11 1 2 9 13 3 1 13 11 14 17 28 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 5.1991 5.418 3.4359 7.8919 9.0994 10.6549 3.5568 5.9357 4.4558 3.6268 5.6769 3.9024 6.9485 7.7257 7.3673 2.9976 7.0009 8.7519 8.0103 2 9.0403 9.4136 9.6666 4.7721 3.0162 3.8974 3.2881 7.5149 6.3855 6.8196 5.8564 7.7814 2.0432 1.3815 1.9568 10.0256 7.9243 9.7106 9.4422 2.0695 -0.8449 -2.9113 -2.1263 -1.1608 2.1807 -1.1835 1.0869 -0.7447 -0.1855 0.121 0.7758 -0.6736 -0.0443 0.8893 -2.0125 -1.6723 -0.2231 1.7088 -1.9427 1.5538 0.5813 2.3333 -1.2779 -0.0777 1.3958 0.8596 -0.9258 -1.5967 -2.2652 -1.2833 2.285 -1.3242 -1.8995 -2.5612 0.482 -2.7454 -1.2648 2.9113 3 3 3 3 8 8 8 8 8 8 9 10 11 13 14 14 15 18 19 21 7 12 2 17 15 18 19 22 21 22 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 544 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07338000000000000000000000016000000000000003C5880000580160000B10000001E00040800000D2CE1980632CE8310020088022D52D0008200002522002088010E6CC80A7632C2D59394710867C619D8D987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-acetyl-6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-acetyl-6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-acetyl-6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-triene-4-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-acetyl-6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-ethanoyl-8-(hydroxymethyl)-6,9-bis(oxidanyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-acetyl-6,9-dihydroxy-8-methylol-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H16N2O6/c1-7(20)17-11-4-16-10-2-8(5-18)3-12(21)13(10)9(6-19)15(22,23-16)14(11)17/h2-3,5,9,11,14,19,21-22H,4,6H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OGEWQUVXUQUMAM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.10083623 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H16N2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4O)C=O)N(C2)O3)CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N1C2C1C3(C(C4=C(C=C(C=C4O)C=O)N(C2)O3)CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 320.10083623 23 4 0 4 0 0 0 0 1 -1