42607304 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 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 22 22 23 23 23 24 24 25 25 25 25 26 26 26 27 27 28 28 28 29 29 29 29 30 30 31 33 13 17 10 48 21 32 73 32 34 74 34 18 54 55 21 23 57 11 13 35 12 36 37 14 38 39 16 40 15 41 42 19 43 44 20 45 18 46 47 21 49 50 51 52 22 53 24 56 32 58 59 27 60 26 28 61 62 30 63 64 31 65 34 66 67 31 33 68 69 33 70 71 72 1 1 1 1 2 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 2 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 2 1 1 1 1 1 1 1 1 2 1 1 1 10 2 11 13 35 1 1 13 1 10 16 40 1 1 18 8 17 21 49 1 1 16 13 45 20 53 22 2 1 22 20 56 24 60 27 2 1 27 24 65 31 29 71 1 1 30 26 70 33 29 72 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 11.1972 12.0632 10.3312 3.403 5.135 8.5991 10.3312 9.4651 10.3312 11.1972 8.5991 12.0632 12.9292 7.7331 9.4651 9.4651 13.7953 6.8671 10.3312 6.001 11.1972 5.135 3.403 3.403 4.269 4.269 3.403 2.5369 3.403 11.1972 2.5369 4.269 10.0021 9.9326 10.7297 11.5957 10.7987 8.0622 11.6647 12.4617 13.3278 12.5307 7.7331 10.0757 9.6772 10.0021 9.4651 13.4853 14.3322 14.1053 6.8671 8.5991 8.0622 6.001 9.7942 11.8078 11.4092 5.135 2.7924 3.1909 4.0135 3.615 4.269 4.8796 4.481 3.615 4.0135 2 2.866 2 12.0632 3.403 1.405 3.905 -0.095 -3.595 -3.595 -3.595 -3.595 -0.595 -1.595 2.905 2.405 2.905 2.405 2.405 2.905 2.905 0.905 -0.095 2.405 2.405 -0.595 2.905 -2.095 2.405 -1.595 -0.595 2.905 -2.095 1.405 -0.095 2.405 -3.095 0.905 -3.095 3.215 1.93 1.93 3.38 3.38 2.095 1.93 1.93 3.38 3.38 3.525 0.7973 1.4876 4.215 -0.715 1.8681 2.095 2.9419 1.785 -1.215 -0.285 3.525 -1.905 -2.2027 -1.5124 1.785 -1.4873 -2.1776 -0.7027 -0.0124 3.525 -2.2027 -1.5124 0.8224 1.5127 -0.405 2.715 1.215 -4.215 -4.215 5 6 5 10 13 18 2 16 8 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 706 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3800400000000000000000000000000000000000000000000000000000000000001E0410080000083CE5C006820802C00208880021D218000000002000100808818800080A501220012014400004D600B8800388C0800000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,10E,12E,14R,15S)-14-[(2R)-2-amino-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-15-hydroxy-icosa-5,8,10,12-tetraenoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,10E,12E,14R,15S)-14-[[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]thio]-15-hydroxyeicosa-5,8,10,12-tetraenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>,8<I>Z</I>,10<I>E</I>,12<I>E</I>,14<I>R</I>,15<I>S</I>)-14-[(2<I>R</I>)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-15-hydroxyicosa-5,8,10,12-tetraenoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,10E,12E,14R,15S)-14-[(2R)-2-amino-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-15-hydroxyicosa-5,8,10,12-tetraenoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,10E,12E,14R,15S)-14-[(2R)-2-azanyl-3-(2-hydroxy-2-oxoethylamino)-3-oxidanylidene-propyl]sulfanyl-15-oxidanyl-icosa-5,8,10,12-tetraenoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,10E,12E,14R,15S)-14-[[(2R)-2-amino-3-(carboxymethylamino)-3-keto-propyl]thio]-15-hydroxy-eicosa-5,8,10,12-tetraenoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H40N2O6S/c1-2-3-12-15-21(28)22(34-19-20(26)25(33)27-18-24(31)32)16-13-10-8-6-4-5-7-9-11-14-17-23(29)30/h4,6-10,13,16,20-22,28H,2-3,5,11-12,14-15,17-19,26H2,1H3,(H,27,33)(H,29,30)(H,31,32)/b6-4-,9-7-,10-8+,16-13+/t20-,21-,22+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BUTLPEVGZIRJOA-SPCGXPCUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.26070817 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H40N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C(C=CC=CC=CCC=CCCCC(=O)O)SCC(C(=O)NCC(=O)O)N)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\CCCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)N)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 175 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 496.26070817 34 3 3 0 4 4 0 0 1 -1