24867481 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 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 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 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 33 33 34 34 35 35 35 36 37 37 37 38 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 47 48 48 48 49 49 49 50 50 50 33 44 34 118 32 32 33 110 6 7 51 52 8 53 54 9 55 56 10 57 58 11 59 60 12 61 62 17 63 64 20 65 66 14 15 67 68 16 69 70 18 71 72 19 73 74 23 75 76 21 77 78 22 79 80 24 81 82 25 83 84 26 85 86 27 87 88 29 89 90 28 91 92 30 93 94 31 95 96 32 97 98 35 99 100 37 101 102 36 103 34 104 36 105 106 107 108 109 111 112 113 39 40 114 115 41 116 117 42 119 120 43 121 122 45 123 124 46 125 126 127 128 129 130 131 132 133 134 135 48 49 136 137 50 138 139 140 141 142 143 144 145 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 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 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 33 1 4 34 104 1 1 34 2 33 36 105 1 1 31 27 103 36 109 34 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 13.5273 14.3933 11.7953 12.6613 22.1876 23.0536 21.3215 23.9196 20.4555 24.7856 19.5895 25.6517 6.5991 5.7331 7.4651 4.8671 18.7235 8.3312 4.001 26.5177 9.1972 3.135 17.8574 27.3837 10.0632 2.269 16.9914 10.9292 28.2497 1.403 16.1254 11.7953 13.5273 14.3933 29.1158 15.2594 0.5369 14.3933 15.2594 13.5273 16.1254 12.6613 16.9914 12.6613 11.7953 17.8574 14.3933 15.2594 13.5273 16.1254 21.789 22.5861 23.4521 22.6551 21.7201 20.923 23.5211 24.3182 20.057 20.854 25.1842 24.3871 19.988 19.191 25.2531 26.0502 6.2006 6.9976 6.1316 5.3346 7.8637 7.0666 4.4685 5.2656 18.3249 19.122 7.9326 8.7297 4.3996 3.6025 26.9162 26.1192 9.5957 8.7987 2.7365 3.5335 18.256 17.4589 26.9852 27.7823 9.6647 10.4617 2.6675 1.8705 16.5929 17.3899 11.3278 10.5307 28.6483 27.8512 1.0044 1.8015 16.1254 14.0643 14.9303 28.8058 29.6527 29.4258 15.2594 12.6613 0.8469 0 0.2269 13.9948 14.7919 15.6579 14.8608 14.9303 13.9258 13.1288 15.7269 16.5239 12.2628 13.0598 17.3899 16.5929 12.3513 12.1244 12.9713 12.1053 11.2583 11.4853 17.5474 18.3944 18.1674 13.9948 14.7919 15.6579 14.8608 13.8373 12.9904 13.2173 15.8154 16.6623 16.4354 1.0369 3.5369 1.0369 2.5369 2.0369 2.5369 2.5369 2.0369 2.0369 2.5369 2.5369 2.0369 2.0369 2.5369 2.5369 2.0369 2.0369 2.0369 2.5369 2.5369 2.5369 2.0369 2.5369 2.0369 2.0369 2.5369 2.0369 2.5369 2.5369 2.0369 2.5369 2.0369 2.0369 2.5369 2.0369 2.0369 2.5369 6.3839 6.8839 6.8839 6.3839 6.3839 6.8839 0.5369 6.8839 6.3839 9.9577 10.4577 10.4577 9.9577 1.562 1.562 3.0119 3.0119 3.0119 3.0119 1.562 1.562 1.562 1.562 3.0119 3.0119 3.0119 3.0119 1.562 1.562 1.562 1.562 3.0119 3.0119 3.0119 3.0119 1.562 1.562 1.562 1.562 1.562 1.562 3.0119 3.0119 3.0119 3.0119 3.0119 3.0119 1.562 1.562 3.0119 3.0119 1.562 1.562 1.562 1.562 3.0119 3.0119 1.562 1.562 3.0119 3.0119 3.0119 3.0119 1.562 1.562 3.1569 1.7269 2.8469 1.5 1.7269 2.5739 1.4169 3.1569 3.0739 2.8469 2 5.9089 5.9089 7.3588 7.3588 3.8469 7.3588 7.3588 5.9089 5.9089 5.9089 5.9089 7.3588 7.3588 1.0739 0.2269 0 7.4208 7.1939 6.3469 5.8469 6.0739 6.9208 9.4828 9.4828 10.9327 10.9327 10.9947 10.7677 9.9208 9.4208 9.6477 10.4947 5 6 33 34 1 2 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 535 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 36 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07E3000000000000000000000000000000000000000000000000000000000000000001E00100800000814E18006020002C0060088002152100000000020000008088108000903141200810004100000D6009B10031888808000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 butane;N-[(E,1R,2R)-2-hydroxy-1-methoxy-nonadec-3-enyl]tetradecanamide;octane IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 butane;N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]tetradecanamide;octane IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 butane;<I>N</I>-[(<I>E</I>,1<I>R</I>,2<I>R</I>)-2-hydroxy-1-methoxynonadec-3-enyl]tetradecanamide;octane IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 butane;N-[(E,1R,2R)-2-hydroxy-1-methoxynonadec-3-enyl]tetradecanamide;octane IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 butane;N-[(E,1R,2R)-1-methoxy-2-oxidanyl-nonadec-3-enyl]tetradecanamide;octane IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(E,1R,2R)-2-hydroxy-1-methoxy-nonadec-3-enyl]myristamide;n-butane;n-octane InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C34H67NO3.C8H18.C4H10/c1-4-6-8-10-12-14-16-17-18-19-21-22-24-26-28-30-32(36)34(38-3)35-33(37)31-29-27-25-23-20-15-13-11-9-7-5-2;1-3-5-7-8-6-4-2;1-3-4-2/h28,30,32,34,36H,4-27,29,31H2,1-3H3,(H,35,37);3-8H2,1-2H3;3-4H2,1-2H3/b30-28+;;/t32-,34-;;/m1../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LHZSSYKVLGYMJA-VURFMDBYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 709.73119589 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C46H95NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 710.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC.CCCCCCCC.CCCCCCCCCCCCCCCC=CC(C(NC(=O)CCCCCCCCCCCCC)OC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC.CCCCCCCC.CCCCCCCCCCCCCCC/C=C/[C@H]([C@H](NC(=O)CCCCCCCCCCCCC)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 58.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 709.73119589 50 2 2 0 1 1 0 0 3 -1