5282105 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 24 25 26 26 28 28 29 29 29 29 30 30 31 32 14 25 72 27 73 11 14 51 6 7 33 34 8 35 36 17 37 38 16 39 40 10 13 41 42 14 43 44 12 45 46 15 47 48 18 49 50 20 21 52 53 54 19 55 23 56 22 57 25 58 26 59 28 60 61 24 62 30 63 64 27 27 65 31 66 31 32 67 68 32 69 70 71 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 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 17 7 55 19 22 57 1 1 18 13 56 23 24 62 1 1 28 22 66 31 29 70 1 1 30 24 69 32 29 71 1 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 6.001 4.269 2.5369 6.8671 9.4651 9.4651 10.3312 8.5991 7.7331 7.7331 6.001 6.001 8.5991 6.8671 5.135 8.5991 11.1972 8.5991 12.0632 5.135 4.269 12.0632 9.4651 10.3312 4.269 3.403 3.403 12.9292 12.0632 11.1972 12.9292 12.0632 8.8546 9.2531 10.0757 9.6772 9.9326 10.7297 7.9885 8.3871 7.1225 7.521 8.3437 7.9451 5.3905 5.789 6.6116 6.2131 9.2097 8.8112 7.404 9.2191 8.5991 7.9791 11.1972 8.0622 12.6002 5.672 4.269 11.4526 11.8512 9.4651 10.7297 9.9326 2.866 13.4662 11.8512 11.4526 11.1972 13.4662 12.6002 4.8059 2 -1.345 4.655 3.655 0.155 0.655 1.655 0.155 2.155 -2.345 -1.345 0.655 1.655 -2.845 -0.845 2.155 3.155 0.655 -3.845 0.155 3.155 1.655 -0.845 -4.345 -3.845 3.655 2.155 3.155 -1.345 -2.845 -4.345 -2.345 -3.845 0.7627 0.0724 1.5473 2.2376 -0.3199 -0.3199 2.2627 1.5724 -2.2373 -2.9276 -1.4527 -0.7624 0.7627 0.0724 1.5473 2.2376 -2.9527 -2.2624 0.465 3.155 3.775 3.155 1.275 -4.155 0.465 3.465 1.035 -0.7373 -1.4276 -4.965 -3.37 -3.37 1.845 -1.035 -2.2624 -2.9527 -4.965 -2.655 -4.155 4.965 3.345 8 8 8 8 8 8 15 15 20 21 25 26 20 21 25 26 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 579 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3000000000000000000000000000000000000000300000000000000000010000001E00100800000C04C19804320682C002008802215210000200002020000888810E888809263282911384700124D61189980798D0B20E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-5,8,11,14-tetraenamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]eicosa-5,8,11,14-tetraenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>)-<I>N</I>-[2-(3,4-dihydroxyphenyl)ethyl]icosa-5,8,11,14-tetraenamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]icosa-5,8,11,14-tetraenamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8Z,11Z,14Z)-N-[2-[3,4-bis(oxidanyl)phenyl]ethyl]icosa-5,8,11,14-tetraenamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8Z,11Z,14Z)-N-[2-(3,4-dihydroxyphenyl)ethyl]eicosa-5,8,11,14-tetraenamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)29-23-22-25-20-21-26(30)27(31)24-25/h6-7,9-10,12-13,15-16,20-21,24,30-31H,2-5,8,11,14,17-19,22-23H2,1H3,(H,29,32)/b7-6-,10-9-,13-12-,16-15- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MVVPIAAVGAWJNQ-DOFZRALJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.30864417 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H41NO3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCC1=CC(=C(C=C1)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC1=CC(=C(C=C1)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.30864417 32 0 0 0 4 4 0 0 1 36