6603872 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 15 46 1 1 15 14 16 17 50 18 2 1 18 17 51 19 20 52 1 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 4.5981 2.866 2.866 8.0622 8.0622 8.9282 8.9282 9.7942 9.7942 7.1961 7.5622 8.9282 10.6603 8.0622 7.1962 6.6962 6.3301 5.4641 4.5981 4.5981 3.732 5.4641 3.732 2.866 2 3.732 2 3.732 2.866 7.4516 7.8501 8.5297 9.3267 10.0063 10.4048 6.8862 6.6591 7.506 8.0991 7.2522 7.0252 9.4651 10.9703 11.1972 10.3503 8.0622 6.1593 6.3863 7.2332 6.3301 5.4641 4.0611 3.1951 5.7741 6.001 5.1541 2.3291 1.4631 4.269 1.4631 4.269 2.3291 1.095 5.095 1.095 -3.905 -4.905 -5.405 -3.405 -4.905 -3.905 -4.4049 -3.039 -2.405 -3.405 -1.905 -2.405 -3.2711 -1.905 -2.405 -1.905 -0.905 -0.405 -0.405 0.595 2.095 2.595 2.595 3.595 3.595 4.095 -4.7973 -5.4876 -5.88 -5.88 -5.4876 -4.7973 -3.868 -4.7149 -4.9419 -2.729 -2.502 -3.349 -2.095 -3.9419 -3.095 -2.8681 -1.285 -2.9611 -3.808 -3.581 -1.285 -3.025 -2.215 -0.715 -0.9419 -0.095 0.1319 0.785 2.285 2.285 3.905 3.905 5.405 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,4Z,6E,8Z)-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,4Z,6E,8Z)-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>Z</I>,6<I>E</I>,8<I>Z</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,4Z,6E,8Z)-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,4Z,6E,8Z)-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,4Z,6E,8Z)-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-TVUOAXQCSA-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