11992140 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 63 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 1 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 25 25 26 26 27 27 28 28 29 29 9 46 24 30 63 24 25 58 6 8 11 12 7 31 32 9 33 34 10 13 10 35 14 36 37 38 39 40 41 15 42 43 44 45 16 47 17 18 48 49 50 19 51 20 52 21 53 22 23 55 56 57 24 54 26 27 28 59 29 60 30 61 30 62 1 1 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 9 1 7 10 35 3 1 13 8 42 15 47 16 2 1 16 15 17 18 51 19 2 1 19 18 52 20 53 21 2 1 21 20 22 23 54 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 62 63 5.5981 6.4641 8.1962 8.1962 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 5.5981 6.4641 6.4641 5.5981 7.3301 7.3301 8.1962 7.3301 9.0622 7.3301 9.0622 8.1962 2.3894 2.788 3.4675 4.2646 4.732 2 1.38 2 3.0369 2.19 1.9631 3.3291 5.9081 6.135 5.2881 5.5981 5.269 4.176 3.3291 3.556 6.135 5.0611 7.001 7.8671 5.9081 5.0611 5.2881 8.7331 6.7932 9.5991 6.7932 9.5991 8.7331 -6.595 2.905 6.905 2.905 -5.095 -6.095 -6.595 -4.595 -6.095 -5.095 -5.095 -4.229 -3.595 -4.595 -3.095 -2.095 -1.595 -1.595 -0.595 -0.095 0.905 1.405 1.405 2.405 3.905 4.405 4.405 5.405 5.405 5.905 -5.9873 -6.6776 -7.07 -7.07 -6.715 -4.475 -5.095 -5.715 -3.919 -3.692 -4.539 -3.285 -5.1319 -4.285 -4.0581 -7.215 -3.405 -1.0581 -1.285 -2.1319 -1.905 -0.285 -0.405 1.095 1.9419 1.715 0.8681 2.595 4.095 4.095 5.715 5.715 7.215 3 8 8 8 8 8 8 9 25 25 26 27 28 29 1 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 759 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07A3000000000000000000000000000000000000000304000000000000000010000001E00100800000E1CA1900232C682C00200880225525000820000212200088800066CC8083622C2919384700864D411C8D907B0C0C00F00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-N-(4-hydroxyphenyl)-9-(3-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl)-3,7-dimethyl-nona-2,4,6,8-tetraenamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-N-(4-hydroxyphenyl)-9-(3-hydroxy-2,6,6-trimethyl-1-cyclohexenyl)-3,7-dimethylnona-2,4,6,8-tetraenamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-<I>N</I>-(4-hydroxyphenyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-N-(4-hydroxyphenyl)-9-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxidanyl-cyclohexen-1-yl)nona-2,4,6,8-tetraenamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,4E,6E,8E)-N-(4-hydroxyphenyl)-9-(3-hydroxy-2,6,6-trimethyl-cyclohexen-1-yl)-3,7-dimethyl-nona-2,4,6,8-tetraenamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C26H33NO3/c1-18(9-14-23-20(3)24(29)15-16-26(23,4)5)7-6-8-19(2)17-25(30)27-21-10-12-22(28)13-11-21/h6-14,17,24,28-29H,15-16H2,1-5H3,(H,27,30)/b8-6+,14-9+,18-7+,19-17+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UMTKXEKOPUGPJI-KFJFTADJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.24604391 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C26H33NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1O)(C)C)C=CC(=CC=CC(=CC(=O)NC2=CC=C(C=C2)O)C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(CCC1O)(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 3.4.6.11 Cactvs xemistry.com 2019.06.18 69.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.24604391 30 1 0 1 4 4 0 0 1 -1