5353342 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 62 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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 24 24 25 25 26 26 27 27 28 28 23 29 62 23 24 57 5 7 10 11 6 30 31 8 32 33 9 12 9 34 35 13 36 37 38 39 40 41 14 42 43 44 45 15 46 16 17 47 48 49 18 50 19 51 20 52 21 22 23 53 54 55 56 25 26 27 58 28 59 29 60 29 61 2 1 1 1 1 1 1 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 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 12 7 42 14 46 15 2 1 15 14 16 17 18 50 1 1 18 17 51 19 52 20 2 1 20 19 22 21 53 23 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 62 9.9282 14.2583 10.7942 3 3 3.866 3.866 4.732 4.732 2 2.5 3.866 5.5981 4.732 4.732 3.866 5.5981 6.4641 7.3301 8.1962 9.0622 8.1962 9.9282 11.6603 11.6603 12.5263 12.5263 13.3923 13.3923 2.3894 2.788 3.4675 4.2646 4.9441 5.3426 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 5.5981 6.4641 7.3301 9.0622 7.5762 8.1962 8.8162 10.7942 11.1233 12.5263 12.5263 13.9292 14.7953 0.69 0.19 2.19 -1.31 -2.31 -2.81 -0.81 -2.31 -1.31 -1.31 -0.444 0.19 -0.81 0.69 1.69 2.19 2.19 1.69 2.19 1.69 2.19 0.69 1.69 1.69 0.69 2.19 0.19 1.69 0.69 -2.2023 -2.8926 -3.285 -3.285 -2.8926 -2.2023 -0.69 -1.31 -1.93 -0.134 0.093 -0.754 0.5 -1.3469 -0.5 -0.2731 0.38 2.7269 2.5 1.6531 2.81 1.07 2.81 2.81 0.69 0.07 0.69 2.81 0.38 2.81 -0.43 2 0.5 8 8 8 8 8 8 24 24 25 26 27 28 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 726 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 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 00000371F07A3000000000000000000000000000000000000000304000000000000000010000001E00100800000E0C81900032C682C00200880225525000820000212200088800066CC8082622C2919384700864D411C8D907B0C0C00F00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2E,4E,6Z,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-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,6Z,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-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>Z</I>,8<I>E</I>)-<I>N</I>-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-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,6Z,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-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,6Z,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-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,6Z,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H33NO2/c1-19(11-16-24-21(3)10-7-17-26(24,4)5)8-6-9-20(2)18-25(29)27-22-12-14-23(28)15-13-22/h6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b9-6+,16-11+,19-8-,20-18+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AKJHMTWEGVYYSE-WXSOSVMTSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.251129295 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H33NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C(CCC1)(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)(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 49.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.251129295 29 0 0 0 4 4 0 0 1 -1