6321351 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 4 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 24 25 26 13 63 12 10 12 42 5 8 27 28 9 29 30 7 11 31 32 12 33 34 15 35 36 16 38 39 13 14 37 17 40 41 43 44 45 46 47 18 48 49 50 51 19 52 20 53 21 54 22 55 56 23 57 58 25 59 26 60 25 26 61 62 64 65 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 10 3 13 14 37 1 1 15 8 48 18 20 53 1 1 17 11 52 19 21 54 1 1 22 20 59 25 24 64 1 1 23 21 60 26 24 65 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 11.1972 7.7331 8.5991 7.7331 8.5991 6.001 6.8671 6.8671 9.4651 9.4651 5.135 7.7331 10.3312 9.4651 6.8671 10.3312 4.269 6.001 3.403 5.135 3.403 4.269 2.5369 3.403 3.403 2.5369 7.3346 8.1316 8.9976 8.2006 5.6025 6.3996 7.2656 6.4685 6.2565 6.655 9.4651 9.0666 9.8637 5.5335 4.7365 8.5991 10.7297 9.9326 8.8451 9.4651 10.0851 7.404 10.6412 10.8681 10.0212 4.269 6.001 2.866 4.7365 5.5335 4.0135 3.615 4.269 2 3.615 4.0135 11.7341 2.866 2 -2.31 -3.31 -1.81 0.69 1.19 -2.31 -1.81 1.19 0.69 -2.31 -1.81 -2.31 -1.81 -3.31 2.19 1.19 -2.31 2.69 -1.81 2.19 -0.81 2.69 -0.31 1.19 2.19 0.69 0.2151 0.2151 1.665 1.665 -2.7849 -2.7849 -1.335 -1.335 1.2977 0.6074 -1.69 0.2151 0.2151 -1.335 -1.335 -1.19 -1.335 -1.335 -3.31 -3.93 -3.31 2.5 0.6531 1.5 1.7269 -2.93 3.31 -2.12 1.715 1.715 -0.9177 -0.2274 3.31 -0.62 0.6074 1.2977 -2 2.5 1 5 10 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 436 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A3000000000000000000000000000000000000000000000000000000000000000001E00100800000828E18006020002C002008800215210000000002000000808810800080210120081000440000096009800031800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8Z,11Z,14Z)-N-[(1R)-2-hydroxy-1-methyl-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-[(2R)-1-hydroxypropan-2-yl]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<I>R</I>)-1-hydroxypropan-2-yl]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-[(2R)-1-hydroxypropan-2-yl]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-[(2R)-1-oxidanylpropan-2-yl]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-[(1R)-2-hydroxy-1-methyl-ethyl]eicosa-5,8,11,14-tetraenamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H39NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-22(2)21-25/h7-8,10-11,13-14,16-17,22,25H,3-6,9,12,15,18-21H2,1-2H3,(H,24,26)/b8-7-,11-10-,14-13-,17-16-/t22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SQKRUBZPTNJQEM-FQPARAGTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.298079487 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H39NO2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)CO 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)N[C@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 49.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.298079487 26 1 1 0 4 4 0 0 1 -1