5280878 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 16 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 20 20 20 20 21 21 21 23 23 23 24 24 24 25 25 26 26 27 27 27 28 28 28 29 29 30 30 31 31 31 32 32 33 12 16 10 47 19 68 19 22 34 74 34 17 57 58 22 28 60 11 12 35 13 36 37 15 38 14 39 40 19 41 42 18 43 17 44 45 22 46 25 48 21 23 49 50 24 51 52 26 53 54 27 55 56 30 59 29 61 62 63 64 34 65 66 31 67 32 69 33 70 71 33 72 73 1 1 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 10 2 11 12 35 1 1 12 1 10 15 38 1 1 17 8 16 22 46 1 1 15 12 43 18 48 25 2 1 25 18 59 30 69 32 2 1 26 23 61 29 31 67 1 1 32 30 72 33 31 73 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 74 8.5991 9.4651 13.7953 12.9292 11.1972 12.0632 10.3312 8.5991 10.3312 9.4651 10.3312 8.5991 11.1972 12.0632 7.7331 9.4651 9.4651 6.8671 12.9292 3.403 4.269 10.3312 3.403 4.269 6.001 2.5369 3.403 11.1972 2.5369 5.135 3.403 4.269 3.403 11.1972 10.0021 9.9326 10.7297 8.0622 11.5957 10.7987 11.6647 12.4617 7.7331 10.0757 9.6772 9.4651 10.0021 6.8671 2.7924 3.1909 4.8796 4.481 4.0135 3.615 4.481 4.8796 8.5991 8.0622 6.001 9.7942 2 3.093 2.866 3.713 11.8078 11.4092 2 14.3322 5.135 3.615 4.0135 4.269 2.866 12.0632 1.405 3.905 2.405 3.905 -0.095 -3.595 -3.595 -0.595 -1.595 2.905 2.405 2.405 2.905 2.405 2.905 0.905 -0.095 2.405 2.905 -1.595 -2.095 -0.595 -0.595 -3.095 2.905 -0.095 -3.595 -2.095 0.905 2.405 1.405 2.905 2.405 -3.095 3.215 1.93 1.93 2.095 3.38 3.38 1.93 1.93 3.525 0.7973 1.4876 -0.715 4.215 1.785 -1.4873 -2.1776 -2.2027 -1.5124 -0.7027 -0.0124 -3.6776 -2.9873 -1.215 -0.285 3.525 -1.905 -0.405 -3.0581 -3.905 -4.1319 -2.2027 -1.5124 1.215 2.715 1.785 0.8224 1.5127 3.525 2.715 -4.215 5 6 5 10 12 17 2 15 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 706 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3800400000000000000000000000000000000000000000000000000000000000001E0410080000083CE5C006820802C00208880021D218000000002000100808818800080A501220012014400004D600B8800388EC24C000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-5-hydroxy-icosa-7,9,11,14-tetraenoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6R,7E,9E,11Z,14Z)-6-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]thio]-5-hydroxyeicosa-7,9,11,14-tetraenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>S</I>,6<I>R</I>,7<I>E</I>,9<I>E</I>,11<I>Z</I>,14<I>Z</I>)-6-[(2<I>R</I>)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14-tetraenoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-5-oxidanyl-icosa-7,9,11,14-tetraenoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6R,7E,9E,11Z,14Z)-6-[[(2R)-2-amino-3-(carboxymethylamino)-3-keto-propyl]thio]-5-hydroxy-eicosa-7,9,11,14-tetraenoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H40N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22(21(28)15-14-17-23(29)30)34-19-20(26)25(33)27-18-24(31)32/h6-7,9-13,16,20-22,28H,2-5,8,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b7-6-,10-9-,12-11+,16-13+/t20-,21-,22+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YEESKJGWJFYOOK-IJHYULJSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.26070817 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H40N2O6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)NCC(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC/C=C\C/C=C\C=C\C=C\[C@H]([C@H](CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 175 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 496.26070817 34 3 3 0 4 4 0 0 1 -1