9941686 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 8 8 8 8 8 8 8 7 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 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 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 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 21 21 22 22 23 23 24 24 24 25 25 26 26 26 27 27 28 28 29 29 29 30 30 30 31 31 32 32 33 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 46 46 46 47 47 47 49 49 49 50 50 50 51 51 51 52 52 53 53 53 54 54 55 55 55 56 56 56 57 57 57 58 58 59 59 59 60 60 60 61 61 61 62 62 63 63 64 64 64 65 65 66 66 66 67 67 68 68 69 69 70 70 70 71 71 71 72 73 73 74 74 74 75 75 75 76 76 76 77 77 79 79 80 80 81 81 82 82 83 83 31 32 28 166 54 184 48 67 196 78 84 206 25 29 30 24 48 114 58 185 186 78 79 201 13 15 18 19 14 85 86 16 87 88 17 20 17 89 90 21 91 92 93 94 95 96 22 97 98 99 100 23 101 26 27 25 28 102 103 104 105 106 107 52 108 45 109 31 110 111 32 112 113 115 116 117 118 34 35 119 120 36 121 122 38 123 124 43 125 126 39 40 127 128 44 129 130 41 131 132 42 133 134 47 135 136 46 137 138 49 139 140 51 141 142 62 63 48 143 144 50 145 146 54 147 148 53 149 150 55 151 152 65 153 56 154 155 58 156 57 157 158 59 159 160 60 161 162 67 163 61 164 165 64 167 168 66 169 170 68 171 69 172 70 173 174 73 175 71 176 177 178 179 72 180 72 181 74 182 183 75 187 188 189 76 77 190 191 192 193 194 195 197 198 199 78 200 80 81 82 202 83 203 84 204 84 205 1 1 1 1 1 1 2 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 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 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 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 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 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 24 9 25 28 102 3 1 28 2 24 45 109 3 1 54 3 49 58 156 1 1 58 10 67 54 163 2 1 20 15 97 22 101 23 2 1 23 22 26 27 108 52 2 1 52 27 153 65 175 73 2 1 73 65 76 77 200 78 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 23.3181 18.122 23.7464 18.122 25.4785 5.0841 6.8162 21.5861 19.854 25.4785 6.8162 1.62 1.62 2.486 2.486 3.352 3.352 0.62 1.12 2.486 4.2181 3.352 3.352 19.854 20.7201 2.486 4.2181 18.988 21.5861 22.4521 22.4521 23.3181 19.4163 20.2823 18.5503 21.1484 17.256 17.6843 17.256 18.122 16.3899 18.122 22.0144 16.8182 18.988 18.988 16.3899 18.988 22.8804 15.5239 15.9522 4.2181 15.5239 23.7464 15.0862 14.6579 14.2202 24.6125 14.6579 13.3541 13.7918 18.122 19.854 12.4881 5.0841 13.7918 24.6125 18.122 19.854 11.6221 12.9258 18.988 5.0841 10.7561 12.9258 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 20.391 20.3215 21.1186 2.796 1.9491 2.176 4.755 18.4511 21.374 20.9755 22.0536 22.8506 20.391 22.8506 22.0536 23.5302 23.9287 19.8148 19.0178 19.8838 20.6809 18.1518 18.9488 21.5469 20.7498 16.6454 17.0439 18.0828 17.2857 17.8665 17.468 18.7326 18.334 15.7793 16.1779 17.5114 17.9099 21.6159 22.4129 16.4197 17.2168 19.5986 19.2001 17.0005 16.602 23.2789 22.4819 14.9133 15.3118 16.3507 15.5537 3.6811 16.1345 15.736 24.2834 14.6876 15.4847 14.0473 14.4458 14.6187 13.8216 25.1494 15.2685 14.8699 17.585 12.9556 13.7527 13.1813 13.5798 17.585 20.391 12.8866 12.0896 5.621 14.4024 14.0039 24.4004 24.0019 17.585 20.391 11.2235 12.0206 23.2095 26.0154 25.4785 12.3152 12.7138 18.988 11.066 10.2191 10.4461 13.5458 12.9258 12.3058 25.4785 4.5281 3.6811 3.9081 6.4871 7.3531 8.2191 5.4132 8.2191 5.4132 7.3531 11.05 10.05 0.31 11.05 3.31 14.6675 18.6675 10.05 11.05 1.31 14.6675 6.6675 5.6675 5.1675 7.1675 5.6675 6.6675 6.6675 7.5335 8.1675 7.1675 8.6675 9.6675 10.05 9.55 10.1675 10.1675 9.55 11.05 9.55 11.55 10.05 1.81 1.31 1.31 1.81 14.55 1.81 15.55 14.05 16.05 13.05 1.31 1.31 8.55 12.55 17.05 11.55 1.81 17.55 1.81 11.1675 18.55 1.31 1.31 19.05 1.81 1.81 20.05 1.31 20.55 8.05 8.05 1.81 11.6675 21.55 2.81 7.05 7.05 1.31 22.05 6.55 12.6675 1.81 23.05 13.1675 13.1675 14.1675 15.6675 16.1675 16.1675 17.1675 17.1675 17.6675 5.7751 5.0849 4.6925 4.6925 5.0849 5.7751 7.2875 6.6675 6.0475 7.8435 8.0704 7.2235 8.4775 6.6305 7.4775 7.7044 8.3575 10.36 9.075 9.075 10.7044 10.4775 9.6305 9.8575 9.24 11.6326 10.9423 9.075 9.075 11.36 12.0249 12.0249 9.4674 10.1577 2.2849 2.2849 0.8351 0.8351 0.8351 0.8351 2.2849 2.2849 14.6577 13.9674 2.2849 2.2849 15.4423 16.1326 13.9423 14.6326 16.1577 15.4674 13.1577 12.4674 0.8351 0.8351 0.8351 0.8351 12.4423 13.1326 16.9423 17.6326 2.2849 2.2849 17.6577 16.9674 2.2849 2.2849 11.4775 18.4423 19.1326 1 0.8351 0.8351 19.1577 18.4674 2.2849 2.2849 2.12 19.9423 20.6326 9.74 0.8351 0.8351 20.6577 19.9674 8.36 8.36 2.2849 2.2849 11.3575 21.4423 22.1326 3.3926 2.7023 6.74 6.74 0.8351 0.8351 0 1.62 0.69 22.1577 21.4674 5.93 2.3469 2.12 1.2731 23.05 23.67 23.05 3.93 13.7044 13.4775 12.6305 12.8575 14.3575 15.8575 15.8575 17.4775 17.4775 18.9775 3 3 8 8 5 6 8 8 8 8 8 8 8 8 8 8 24 28 45 45 54 58 62 63 68 69 79 79 80 81 82 83 25 2 62 63 3 10 68 69 72 72 80 81 82 83 84 84 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1420 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 41 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000000000000000000003C6081000000000000014000001E00100800000E3CE1980632C683C006008802255250008200002122000888810E6CC80A7632C2919397700867D611D8D907B8C8E08F00400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,3S)-2-aminooctadecane-1,3-diol;N-[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 (2S,3S)-2-aminooctadecane-1,3-diol;N-[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 (2<I>S</I>,3<I>S</I>)-2-aminooctadecane-1,3-diol;<I>N</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 (2S,3S)-2-aminooctadecane-1,3-diol;N-(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 (2S,3S)-2-azanyloctadecane-1,3-diol;(2E,4E,6E,8E)-N-(4-hydroxyphenyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide;N-(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 (2S,3S)-2-aminooctadecane-1,3-diol;N-[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.C18H39NO2/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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/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);17-18,20-21H,2-16,19H2,1H3/b;9-6+,16-11+,19-8+,20-18+;/t;;17-,18-/m..0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ABEUHPIROQYCHR-IMCKXCSESA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1166.93135224 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C73H122N4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1167.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCCCC(C(CO)N)O.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 CCCCCCCCCCCCCCC[C@@H]([C@H](CO)N)O.CCCCCCCCCCCCCCCC(=O)NC(CN1CCOCC1)C(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 2021.05.07 178 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1166.93135224 84 4 2 2 4 4 0 0 3 -1