54693055 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 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 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 3 3 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 24 25 25 26 27 27 27 16 51 15 4 12 15 9 11 6 7 28 29 8 30 31 15 16 10 32 33 13 19 14 34 35 16 20 13 21 22 17 36 37 18 38 39 24 40 41 23 42 23 43 25 44 26 45 46 27 47 48 26 49 50 52 53 54 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 7.751 6.3237 8.0838 8.8928 6.0939 5.9855 7.009 5.0704 9.7019 4.962 8.8 8.3928 9.3928 4.0469 7.1258 7.8517 3.9386 3.0235 10.5582 9.7036 7.8582 9.9275 10.559 2.9151 8.372 9.4137 2 5.9462 5.4752 6.1332 6.6042 4.9227 4.4518 5.1097 5.5807 3.8993 3.4283 4.0862 4.5572 2.8758 2.4048 11.0998 9.7341 7.2382 10.5475 11.1011 3.0628 3.5338 8.06 9.7257 8.254 1.75 1.4326 2.25 -0.7085 2.5309 2.3427 1.7549 0.4955 -0.4986 0.8987 -0.9018 2.3427 -1.8959 0.7175 3.2938 3.2938 -2.2991 1.9338 0.2865 -3.2932 -3.6965 1.8118 0.2718 4.1877 4.1877 0.8042 -4.6906 5.0938 5.0938 -5.0938 1.0977 0.4546 -1.1008 -0.4577 -0.2997 -0.9427 -2.4981 -1.8551 -1.697 -2.34 -3.8954 -3.2524 -3.0943 -3.7373 2.1135 -0.3475 4.1806 4.1806 0.5034 -5.2927 -4.6497 5.6295 5.6295 -1.0709 -4.5264 -5.3438 -5.6612 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 4 7 7 9 9 11 11 12 12 13 19 20 21 22 25 4 12 15 9 11 15 16 13 19 16 20 13 21 22 23 23 25 26 26 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 569 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300000000000000000000000000000016000000030608000000000005881FC00001E00000800000C0C819E0032C0F30C1200A80325725400828020212220089821306CD80826F2C0919184700866C401C8D90798C8F08E80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-nonyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-nonyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-nonyl-1-azatetracyclo[7.6.1.0<SUP>5,16</SUP>.0<SUP>10,15</SUP>]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-nonyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-nonyl-4-oxidanyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-nonyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H27NO2/c1-2-3-4-5-6-7-8-13-20-23(26)19-15-11-14-18-17-12-9-10-16-21(17)25(22(18)19)24(20)27/h9-12,14-16,26H,2-8,13H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OHZPVUSPEBPCOA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.204179104 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H27NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCC1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCC1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 361.204179104 27 0 0 0 0 0 0 0 1 -1