58787798 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 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 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 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 12 27 55 28 21 28 51 6 7 9 10 8 29 30 11 13 12 31 32 33 34 35 36 37 38 12 14 15 39 40 41 42 16 43 17 44 18 45 19 46 20 47 24 48 22 23 25 49 26 50 28 52 27 53 27 54 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 13 7 39 15 43 16 2 1 16 15 44 17 45 18 2 1 18 17 46 19 47 20 2 1 20 19 48 24 52 28 2 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 5.5981 8.1962 6.4641 8.1962 3 3 3.866 3.866 2 2.5 4.732 4.732 3.866 5.5981 4.732 4.732 5.5981 5.5981 6.4641 6.4641 8.1962 9.0622 7.3301 7.3301 9.0622 7.3301 8.1962 7.3301 2.3894 2.788 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 3.3291 5.9081 6.135 5.2881 5.269 4.1951 6.135 5.0611 7.001 5.9272 9.5991 6.7932 8.7331 7.8671 9.5991 6.7932 8.7331 -6.905 6.595 2.595 2.595 -5.405 -6.405 -4.905 -6.905 -5.405 -4.539 -5.405 -6.405 -3.905 -4.905 -3.405 -2.405 -1.905 -0.905 -0.405 0.595 3.595 4.095 4.095 1.095 5.095 5.095 5.595 2.095 -6.2973 -6.9876 -7.38 -7.38 -4.785 -5.405 -6.025 -4.229 -4.002 -4.849 -3.595 -5.4419 -4.595 -4.3681 -3.715 -2.095 -2.215 -0.595 -0.715 0.905 3.785 3.785 2.285 0.785 5.405 5.405 6.905 8 8 8 8 8 8 21 21 22 23 25 26 22 23 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 714 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3000000000000000000000000000000000000000304000000000000000010000001E00100800000E0C81900032C682C002008802A5525000820000212200088801066CC8082632C2919384700864D411C8D987B8C8C00F00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6E,8E)-N-(4-hydroxyphenyl)-9-(2,6,6-trimethyl-3-oxo-cyclohexen-1-yl)nona-2,4,6,8-tetraenamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6E,8E)-N-(4-hydroxyphenyl)-9-(2,6,6-trimethyl-3-oxo-1-cyclohexenyl)nona-2,4,6,8-tetraenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-<I>N</I>-(4-hydroxyphenyl)-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6E,8E)-N-(4-hydroxyphenyl)-9-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)nona-2,4,6,8-tetraenamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6E,8E)-N-(4-hydroxyphenyl)-9-(2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl)nona-2,4,6,8-tetraenamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6E,8E)-N-(4-hydroxyphenyl)-9-(3-keto-2,6,6-trimethyl-cyclohexen-1-yl)nona-2,4,6,8-tetraenamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H27NO3/c1-18-21(24(2,3)17-16-22(18)27)10-8-6-4-5-7-9-11-23(28)25-19-12-14-20(26)15-13-19/h4-15,26H,16-17H2,1-3H3,(H,25,28)/b6-4+,7-5+,10-8+,11-9+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BLJARGQLZJXSER-LOVBCJNSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 377.19909372 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H27NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 377.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(CCC1=O)(C)C)C=CC=CC=CC=CC(=O)NC2=CC=C(C=C2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(CCC1=O)(C)C)/C=C/C=C/C=C/C=C/C(=O)NC2=CC=C(C=C2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 66.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 377.19909372 28 0 0 0 4 4 0 0 1 -1