53394400 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 8 8 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 42 2 47 2 48 2 55 2 58 2 61 2 62 2 63 2 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 22 23 23 24 24 24 24 25 25 26 27 14 15 15 19 64 20 65 6 7 28 29 8 30 31 12 32 33 13 34 35 10 11 36 37 15 38 39 16 40 41 17 42 43 44 45 19 20 46 21 47 18 48 23 49 50 51 52 53 54 22 55 25 56 57 26 58 26 27 59 60 27 61 62 63 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 12 7 42 17 18 48 3 1 16 11 47 21 22 55 3 1 23 18 58 26 24 62 3 1 25 22 61 27 24 63 3 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 5.135 6.001 2.5369 3.403 19.8574 20.7235 18.9914 21.5895 7.7331 6.8671 8.5991 18.1254 22.4555 4.269 6.001 9.4651 17.2594 16.3933 3.403 4.269 10.3312 11.1972 15.5273 13.7953 12.0632 14.6613 12.9292 19.4589 20.256 21.122 20.3249 19.3899 18.5929 21.191 21.988 7.3346 8.1316 7.2656 6.4685 8.9976 8.2006 18.1254 22.7655 22.9925 22.1455 4.269 9.4651 17.2594 15.9948 16.7919 3.8015 3.0044 4.481 4.8796 10.3312 10.7987 11.5957 15.5273 14.1938 13.3967 12.0632 14.6613 12.9292 2 3.403 1 -0.5 0.5 -1 0.5 1 1 0.5 0.5 1 1 0.5 1 0.5 0.5 0.5 1 0.5 1 -0.5 1 0.5 1 1 1 0.5 0.5 0.0251 0.0251 1.475 1.475 1.475 1.475 0.0251 0.0251 0.0251 0.0251 1.475 1.475 1.475 1.475 -0.12 0.4631 1.31 1.5369 1.12 -0.12 1.62 0.0251 0.0251 1.475 1.475 -1.0826 -0.3923 1.62 0.0251 0.0251 1.62 1.475 1.475 1.62 -0.12 -0.12 0.81 -1.62 1 1 1 1 12 16 23 25 17 21 26 27 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 445 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D208000000002000000808010000080110120001000240000580000B00038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [2-hydroxy-1-(hydroxymethyl)ethyl] 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5,6,8,9,11,12,14,15-octadeuterioeicosa-5,8,11,14-tetraenoic acid 1,3-dihydroxypropan-2-yl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-dihydroxypropan-2-yl 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-dihydroxypropan-2-yl 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1,3-bis(oxidanyl)propan-2-yl 5,6,8,9,11,12,14,15-octadeuterioicosa-5,8,11,14-tetraenoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5,6,8,9,11,12,14,15-octadeuterioeicosa-5,8,11,14-tetraenoic acid (2-hydroxy-1-methylol-ethyl) ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/i6D,7D,9D,10D,12D,13D,15D,16D InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RCRCTBLIHCHWDZ-IEJSZXIUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.32722366 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H38O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]C(=C([2H])CC(=C([2H])CC(=C([2H])CC(=C([2H])CCCC(=O)OC(CO)CO)[2H])[2H])[2H])CCCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.32722366 27 0 0 0 4 0 4 8 1 -1