11200569 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 61 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 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 1 1 1 2 3 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 17 18 18 19 19 20 20 20 21 21 22 22 23 23 25 25 26 26 27 27 28 28 29 29 12 24 30 61 24 25 56 6 7 9 10 8 31 32 11 13 12 33 34 35 36 37 38 39 40 12 14 15 41 42 43 44 16 45 17 18 46 47 48 19 49 20 21 50 51 52 22 53 23 54 24 55 26 27 28 57 29 58 30 59 30 60 2 2 1 1 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 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 13 7 41 15 45 16 2 1 16 15 17 18 49 19 2 1 19 18 20 21 53 22 2 1 22 21 54 23 55 24 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 56 57 58 59 60 61 5.5981 6.4641 8.1962 8.1962 3 3 3.866 3.866 2 2.5 4.732 4.732 3.866 5.5981 4.732 4.732 3.866 5.5981 5.5981 4.732 6.4641 6.4641 7.3301 7.3301 8.1962 9.0622 7.3301 9.0622 7.3301 8.1962 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 4.176 3.3291 3.556 6.135 5.042 4.1951 4.422 7.001 5.9272 7.8671 8.7331 9.5991 6.7932 9.5991 6.7932 8.7331 -6.905 2.595 6.595 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 -1.905 -0.905 -0.405 -0.405 0.595 1.095 2.095 3.595 4.095 4.095 5.095 5.095 5.595 -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 -1.3681 -1.595 -2.4419 -2.215 0.1319 -0.095 -0.9419 -0.715 0.905 0.785 2.285 3.785 3.785 5.405 5.405 6.905 8 8 8 8 8 8 25 25 26 27 28 29 26 27 28 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 800 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A3000000000000000000000000000000000000000304000000000000000010000001E00100800000E0C81900032C682C002008802A5525000820000212200088801066CC8082632C2919384700864D411C8D987B8C8C00F00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E,6E,8E)-N-(4-hydroxyphenyl)-5,7-dimethyl-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 2021.05.07 (2E,4E,6E,8E)-N-(4-hydroxyphenyl)-5,7-dimethyl-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 2021.05.07 (2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-<I>N</I>-(4-hydroxyphenyl)-5,7-dimethyl-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 2021.05.07 (2E,4E,6E,8E)-N-(4-hydroxyphenyl)-5,7-dimethyl-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 2021.05.07 (2E,4E,6E,8E)-N-(4-hydroxyphenyl)-5,7-dimethyl-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 2021.05.07 (2E,4E,6E,8E)-N-(4-hydroxyphenyl)-9-(3-keto-2,6,6-trimethyl-cyclohexen-1-yl)-5,7-dimethyl-nona-2,4,6,8-tetraenamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H31NO3/c1-18(7-6-8-25(30)27-21-10-12-22(28)13-11-21)17-19(2)9-14-23-20(3)24(29)15-16-26(23,4)5/h6-14,17,28H,15-16H2,1-5H3,(H,27,30)/b8-6+,14-9+,18-7+,19-17+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ICNGZJYQZHFSIT-KFJFTADJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.23039385 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H31NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(CCC1=O)(C)C)C=CC(=CC(=CC=CC(=O)NC2=CC=C(C=C2)O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C(=C/C=C/C(=O)NC2=CC=C(C=C2)O)/C)/C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 405.23039385 30 0 0 0 4 4 0 0 1 -1