53394399 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 46 2 49 2 50 2 51 2 52 2 1 1 2 2 3 3 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 19 19 20 20 20 21 21 22 22 22 23 23 24 24 24 24 25 25 26 27 14 15 18 64 19 65 15 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 18 19 46 21 47 20 48 49 50 51 52 23 53 54 22 55 25 56 57 26 58 26 27 59 60 27 61 62 63 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 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 20 48 3 1 16 11 47 21 22 55 3 1 23 20 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 4.5981 2 2.732 5.4641 19.3205 20.1865 18.4545 21.0526 7.1962 6.3301 8.0622 17.5885 21.9186 3.732 5.4641 8.9282 16.7224 2.866 3.232 15.8564 9.7942 10.6603 14.9904 13.2583 11.5263 14.1244 12.3923 18.922 19.719 20.5851 19.788 18.853 18.056 20.654 21.4511 6.7976 7.5947 6.7287 5.9316 8.4607 7.6636 17.5885 22.2286 22.4555 21.6086 4.042 8.9282 16.7224 3.176 2.3291 3.769 2.612 15.4579 16.2549 9.7942 10.2617 11.0588 14.9904 13.6569 12.8598 11.5263 14.1244 12.3923 2 3.042 0.1755 -1.3245 1.4076 -1.3245 -0.3245 0.1755 0.1755 -0.3245 -0.3245 0.1755 0.1755 -0.3245 0.1755 -0.3245 -0.3245 -0.3245 0.1755 -0.8245 0.5415 -0.3245 0.1755 -0.3245 0.1755 0.1755 0.1755 -0.3245 -0.3245 -0.7994 -0.7994 0.6505 0.6505 0.6505 0.6505 -0.7994 -0.7994 -0.7994 -0.7994 0.6505 0.6505 0.6505 0.6505 -0.9445 -0.3614 0.4855 0.7124 -0.8614 -0.9445 0.7955 -1.3614 -0.5145 0.8515 0.5416 -0.7994 -0.7994 0.7955 -0.7994 -0.7994 0.7955 0.6505 0.6505 0.7955 -0.9445 -0.9445 -1.9445 1.9445 1 1 1 1 12 16 23 25 17 21 26 27 0 Compound Canonicalized 5 2019.01.04 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 [1,2,2-trideuterio-1-[dideuterio(hydroxy)methyl]-2-hydroxy-ethyl] icosa-5,8,11,14-tetraenoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 eicosa-5,8,11,14-tetraenoic acid (1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (1,1,2,3,3-pentadeuterio-1,3-dihydroxypropan-2-yl) icosa-5,8,11,14-tetraenoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [1,1,2,3,3-pentadeuterio-1,3-bis(oxidanyl)propan-2-yl] icosa-5,8,11,14-tetraenoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 eicosa-5,8,11,14-tetraenoic acid [1,2,2-trideuterio-1-[dideuterio(hydroxy)methyl]-2-hydroxy-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/i20D2,21D2,22D InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RCRCTBLIHCHWDZ-UNTXIMIESA-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 2021.05.07 383.30839342 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H38O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.6 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([2H])(C([2H])(C([2H])([2H])O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC)O 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 2021.05.07 383.30839342 27 0 0 0 4 0 4 5 1 -1