23724728 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 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 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 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 19 19 19 21 21 23 23 23 24 24 25 25 26 26 26 27 27 28 28 28 29 30 30 30 16 20 55 20 22 28 68 15 16 48 22 57 58 9 10 31 32 11 33 34 12 35 36 13 37 38 14 39 40 16 41 42 18 43 44 17 20 45 19 46 47 21 49 22 50 51 23 52 24 53 54 25 56 26 59 27 60 61 29 62 29 30 63 64 65 66 67 2 1 1 2 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 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 15 6 17 20 45 3 1 28 5 29 30 63 3 1 18 14 49 21 23 52 1 1 24 23 56 25 26 59 1 1 27 26 62 29 28 64 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 6.001 2.5369 3.403 4.269 11.1972 5.135 2.5369 9.4651 8.5991 10.3312 7.7331 11.1972 6.8671 12.0632 4.269 6.001 4.269 12.9292 3.403 3.403 13.7953 3.403 13.7953 14.6613 14.6613 13.7953 13.7953 12.0632 12.9292 12.0632 9.0666 9.8637 8.9976 8.2006 10.7297 9.9326 7.3346 8.1316 10.7987 11.5957 7.2656 6.4685 12.4617 11.6647 4.269 4.481 4.8796 5.135 12.9292 3.1909 2.7924 14.3322 13.5832 13.1847 2 15.1982 2.5369 2 15.1982 13.1847 13.5832 14.3322 12.0632 12.9292 11.4432 12.0632 12.6832 11.1972 -2 -1 0.5 -4 4 -0.5 -4 -1 -0.5 -0.5 -1 -1 -0.5 -0.5 -1 -1 -2 -1 -2.5 -0.5 -0.5 -3.5 0.5 1 2 2.5 3.5 3.5 4 2.5 -1.475 -1.475 -0.0251 -0.0251 -0.0251 -0.0251 -1.475 -1.475 -1.475 -1.475 -0.0251 -0.0251 -0.0251 -0.0251 -0.38 -2.5826 -1.8923 0.12 -1.62 -1.9174 -2.6077 -0.81 1.0826 0.3923 -0.69 0.69 -4.62 -3.69 2.31 2.6077 1.9174 3.81 4.12 4.62 2.5 1.88 2.5 4.62 3 3 15 28 17 5 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 584 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 18 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3800000000000000000000000000000000000000000000000000000000000000001E0010080000083CE18006020802C00200880021D218000000002000000808818800080214120081200450000496009810039C9F808000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-[[(9Z,12Z,15Z)-17-hydroxy-1-oxooctadeca-9,12,15-trienyl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-[[(9<I>Z</I>,12<I>Z</I>,15<I>Z</I>)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-azanyl-5-oxidanylidene-2-[[(9Z,12Z,15Z)-17-oxidanyloctadeca-9,12,15-trienoyl]amino]pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-amino-2-[[(9Z,12Z,15Z)-17-hydroxyoctadeca-9,12,15-trienoyl]amino]-5-keto-valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H38N2O5/c1-19(26)15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-22(28)25-20(23(29)30)17-18-21(24)27/h2-3,7,9,13,15,19-20,26H,4-6,8,10-12,14,16-18H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/b3-2-,9-7-,15-13- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YDUZXFXPORORCL-XAFOFORCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.27807232 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H38N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C=CCC=CCC=CCCCCCCCC(=O)NC(CCC(=O)N)C(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(CCC(=O)N)C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 422.27807232 30 2 0 2 3 3 0 0 1 -1