11457191 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 8 8 8 8 8 7 7 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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 37 39 39 39 40 40 40 41 41 42 42 42 43 43 43 44 44 45 45 46 46 46 47 47 48 48 48 49 49 50 50 51 52 52 52 53 53 54 54 55 55 55 56 56 58 58 59 59 60 60 61 61 62 62 26 27 22 122 38 57 63 146 21 24 25 20 38 89 57 58 141 10 12 15 16 11 64 65 13 66 67 14 17 14 68 69 18 70 71 72 73 74 75 19 76 77 78 79 23 80 21 22 81 82 83 36 84 40 41 26 85 86 27 87 88 90 91 92 93 29 30 94 95 31 96 97 32 98 99 33 100 101 34 102 103 35 104 105 37 106 107 38 108 109 44 45 39 110 111 42 112 113 114 115 116 47 119 43 117 118 46 120 121 49 123 50 124 48 125 126 53 127 52 128 129 51 130 51 131 132 133 134 135 54 136 55 56 137 138 139 57 140 59 60 61 142 62 143 63 144 63 145 1 1 1 1 2 2 1 1 1 1 1 1 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 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 20 7 21 22 81 1 1 22 2 36 20 84 2 1 17 12 76 19 80 23 2 1 23 19 40 41 119 47 2 1 47 41 127 53 136 54 2 1 54 53 55 56 140 57 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 21.2314 16.0353 16.0353 5.0841 6.8162 19.4994 17.7673 6.8162 1.62 1.62 2.486 2.486 3.352 3.352 0.62 1.12 2.486 4.2181 3.352 17.7673 18.6333 16.9013 3.352 19.4994 20.3654 20.3654 21.2314 15.1692 15.1692 14.3032 16.0353 14.3032 16.0353 13.4372 16.9013 16.9013 13.4372 16.9013 12.5712 2.486 4.2181 12.5712 11.7051 16.0353 17.7673 11.7051 4.2181 10.8391 16.0353 17.7673 16.9013 10.8391 5.0841 5.0841 4.2181 5.9501 5.9501 6.8162 7.6822 5.9501 7.6822 5.9501 6.8162 1.0094 1.408 2.0875 2.8846 3.5641 3.9626 0.62 0 0.62 1.6569 0.81 0.5831 1.9491 4.5281 4.755 3.9081 3.889 18.3043 18.2348 19.0319 16.9013 19.2873 18.8888 19.9669 20.7639 18.3043 20.7639 19.9669 21.4435 21.842 15.7798 15.3813 14.5587 14.9572 13.6926 14.0912 16.6458 16.2473 14.9138 14.5153 15.4247 15.8232 12.8266 13.2251 17.5119 17.1133 14.0478 13.6492 11.9606 12.3591 2.796 1.9491 2.176 13.1817 12.7832 4.755 11.0946 11.4931 15.4983 15.4983 18.3043 12.3157 11.9172 3.6811 10.2285 10.6271 15.4983 18.3043 16.9013 11.4591 10.8391 10.2191 5.621 4.5281 3.6811 3.9081 6.4871 7.3531 8.2191 5.4132 8.2191 5.4132 7.3531 5.12 4.12 5.12 11.7025 15.7025 4.12 5.12 11.7025 3.7025 2.7025 2.2025 4.2025 2.7025 3.7025 3.7025 4.5685 5.2025 4.2025 5.7025 4.12 3.62 3.62 6.7025 5.12 3.62 5.62 4.12 9.62 8.62 10.12 8.12 11.12 7.12 11.62 6.62 2.62 12.62 5.62 13.12 7.2025 7.2025 14.12 14.62 2.12 2.12 15.62 8.2025 16.12 1.12 1.12 0.62 17.12 8.7025 9.7025 10.2025 10.2025 11.2025 12.7025 13.2025 13.2025 14.2025 14.2025 14.7025 2.8101 2.1199 1.7275 1.7275 2.1199 2.8101 4.3225 3.7025 3.0825 4.8785 5.1054 4.2585 5.5125 3.6655 4.5125 4.7394 5.3925 4.43 3.145 3.145 4.24 5.7026 5.0123 3.145 3.145 5.43 6.095 6.095 3.5374 4.2277 9.5123 10.2026 8.7277 8.0374 10.2277 9.5374 8.0123 8.7026 11.0123 11.7026 7.2277 6.5374 11.7277 11.0374 6.5123 7.2026 12.5123 13.2026 13.2277 12.5374 7.7394 7.5125 6.6655 14.0123 14.7026 6.8925 14.7277 14.0374 3.81 2.43 2.43 15.5123 16.2026 8.5125 16.2277 15.5374 0.81 0.81 0 17.12 17.74 17.12 8.3925 10.7394 10.5125 9.6655 9.8925 11.3925 12.8925 12.8925 14.5125 14.5125 16.0125 5 6 8 8 8 8 8 8 8 8 8 8 8 8 20 22 36 36 44 45 49 50 58 58 59 60 61 62 7 2 44 45 49 50 51 51 59 60 61 62 63 63 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1220 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 25 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000000000000000000003C6081000000000000014000001E00100800000E3CE1980632C683C006008802255250008200002122000888810E6CC80A7632C2919397700866D611D8D907B8C8E08F00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S,2S)-2-hydroxy-1-(morpholinomethyl)-2-phenyl-ethyl]hexadecanamide;(2E,4E,6E,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 N-[(1S,2S)-1-hydroxy-3-(4-morpholinyl)-1-phenylpropan-2-yl]hexadecanamide;(2E,4E,6E,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 <I>N</I>-[(1<I>S</I>,2<I>S</I>)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]hexadecanamide;(2<I>E</I>,4<I>E</I>,6<I>E</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 N-[(1S,2S)-1-hydroxy-3-morpholin-4-yl-1-phenylpropan-2-yl]hexadecanamide;(2E,4E,6E,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,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide;N-[(1S,2S)-3-morpholin-4-yl-1-oxidanyl-1-phenyl-propan-2-yl]hexadecanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(1S,2S)-2-hydroxy-1-(morpholinomethyl)-2-phenyl-ethyl]palmitamide;(2E,4E,6E,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/C29H50N2O3.C26H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-28(32)30-27(25-31-21-23-34-24-22-31)29(33)26-18-15-14-16-19-26;1-19(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/h14-16,18-19,27,29,33H,2-13,17,20-25H2,1H3,(H,30,32);6,8-9,11-16,18,28H,7,10,17H2,1-5H3,(H,27,29)/b;9-6+,16-11+,19-8+,20-18+/t27-,29-;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XUUWPPWXGRROQC-JRCBDMDJSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 865.63327276 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C55H83N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 866.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCC(=O)NC(CN1CCOCC1)C(C2=CC=CC=C2)O.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 CCCCCCCCCCCCCCCC(=O)N[C@@H](CN1CCOCC1)[C@H](C2=CC=CC=C2)O.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 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 865.63327276 63 2 2 0 4 4 0 0 2 -1