5280493 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 16 8 8 8 8 8 8 8 8 8 7 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 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 2 2 3 4 5 5 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 23 23 23 23 25 25 25 26 26 27 27 29 29 29 29 30 30 30 31 31 32 32 32 33 33 33 34 34 34 36 36 37 37 38 38 38 40 40 41 41 41 42 42 43 15 19 14 57 22 24 28 78 28 35 89 35 39 90 39 18 24 56 22 32 64 27 76 77 15 16 44 21 45 17 46 47 20 48 49 19 22 50 51 52 28 53 54 26 55 24 25 58 59 27 60 61 31 62 35 63 30 33 65 66 34 67 68 36 69 39 70 71 37 72 73 38 74 75 42 79 40 80 81 82 83 41 84 43 85 86 43 87 88 1 1 1 1 2 2 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 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 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 14 2 16 15 44 2 1 15 1 14 21 45 1 1 18 11 19 22 50 1 1 27 13 25 35 63 1 1 21 15 55 26 62 31 2 1 31 26 69 36 79 42 2 1 37 33 80 40 41 84 1 1 42 36 87 43 41 88 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 7.7331 9.4651 9.4651 6.8671 10.3312 11.1972 2.5369 3.403 12.9292 12.0632 7.7331 10.3312 4.269 8.5991 7.7331 8.5991 9.4651 8.5991 8.5991 9.4651 6.8671 9.4651 6.001 6.8671 5.135 6.8671 4.269 10.3312 8.5991 8.5991 6.001 11.1972 7.7331 9.4651 3.403 6.001 6.8671 9.4651 12.0632 6.001 6.001 5.135 5.135 8.5991 7.1962 7.9885 8.3871 10.0757 9.6772 8.5991 8.8112 9.2097 8.8546 9.2531 6.3301 7.7331 10.0021 6.3996 5.6025 4.7365 5.5335 7.404 4.8059 10.3312 9.2097 8.8112 7.9885 8.3871 5.4641 11.5957 10.7987 8.1316 7.3346 10.0757 9.6772 3.732 4.8059 10.8681 6.538 6.8671 8.8451 9.4651 10.0851 5.4641 6.6116 6.2131 4.5981 4.5981 2 13.4662 3.345 2.345 6.345 3.845 -2.155 -0.655 5.345 3.845 5.345 3.845 5.345 4.845 6.345 1.845 2.345 0.845 0.345 4.845 3.845 -0.655 1.845 5.345 5.345 4.845 4.845 0.845 5.345 -1.155 -4.155 -5.155 0.345 5.345 -3.655 -5.655 4.845 -0.655 -4.155 -6.655 4.845 -3.655 -2.655 -1.155 -2.155 2.465 2.655 0.9527 0.2624 0.2373 0.9276 5.465 3.2624 3.9527 -0.5473 -1.2376 2.155 5.965 2.035 5.82 5.82 4.37 4.37 0.535 5.655 4.225 -4.2627 -3.5724 -5.0473 -5.7376 0.655 5.82 5.82 -3.18 -3.18 -5.7627 -5.0724 6.655 6.655 -2.465 -0.965 -4.775 -6.655 -7.275 -6.655 -3.965 -2.7627 -2.0724 -0.845 -2.465 5.035 5.035 5 5 6 5 14 15 18 27 2 21 11 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 982 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 25 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3C00400000000000000000000000000000000000000000000000000000000000001E0410080000083CE5C006820802C00208880021D218000000002000100808818800080A501220812014400004D600B880039CFF26C000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5S,6R,7E,9E,11Z,14Z)-6-[(2R)-2-[[(4S)-4-amino-4-carboxy-butanoyl]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-[[(4S)-4-amino-4-carboxy-1-oxobutyl]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-[[(4<I>S</I>)-4-amino-4-carboxybutanoyl]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-[[(4S)-4-amino-4-carboxybutanoyl]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-[[(4S)-4-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-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-[[(4S)-4-amino-4-carboxy-butanoyl]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/C30H47N3O9S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-25(24(34)15-14-17-27(36)37)43-21-23(29(40)32-20-28(38)39)33-26(35)19-18-22(31)30(41)42/h6-7,9-13,16,22-25,34H,2-5,8,14-15,17-21,31H2,1H3,(H,32,40)(H,33,35)(H,36,37)(H,38,39)(H,41,42)/b7-6-,10-9-,12-11+,16-13+/t22-,23-,24-,25+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GWNVDXQDILPJIG-NXOLIXFESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 625.30330126 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H47N3O9S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 625.8 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)NC(=O)CCC(C(=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)NC(=O)CC[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 242 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 625.30330126 43 4 4 0 4 4 0 0 1 -1