57369890 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 8 8 8 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 32 2 35 2 36 2 44 2 47 2 50 2 53 2 54 2 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 11 11 12 12 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 18 19 20 20 21 21 22 11 52 23 55 23 5 6 24 25 7 26 27 8 28 29 12 30 31 10 32 10 11 33 34 35 15 36 37 38 39 14 16 40 41 17 42 43 20 44 23 45 46 19 47 19 21 48 49 50 22 51 22 53 54 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 11 1 9 15 36 1 1 8 6 32 10 9 35 3 1 15 11 44 20 22 51 3 1 17 14 47 19 18 50 3 1 21 18 53 22 20 54 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 4.9641 15.8564 14.9904 2.866 2.866 3.732 2 3.732 4.5981 4.5981 5.4641 2 13.2583 12.3923 6.3301 14.1244 11.5263 9.7942 10.6603 7.1962 8.9282 8.0622 14.9904 2.654 2.2554 3.0781 3.4766 3.9441 4.3426 1.788 1.3894 3.1951 4.386 3.9875 5.135 5.6246 1.38 2 2.62 13.6569 12.8598 11.9938 12.7908 6.3301 13.7258 14.5229 11.5263 10.1928 9.3957 10.6603 7.1962 4.3441 8.9282 8.0622 16.3933 3.116 2.25 3.75 -1.25 -2.25 -0.75 -2.75 0.25 1.75 0.75 2.25 -3.75 2.75 2.25 2.75 2.25 2.75 2.75 2.25 2.25 2.25 2.75 2.75 -0.6674 -1.3577 -2.8326 -2.1423 -1.3326 -0.6423 -2.1674 -2.8577 0.56 2.3326 1.6423 0.44 2.8489 -3.75 -4.37 -3.75 3.225 3.225 1.775 1.775 3.37 1.775 1.775 3.37 3.225 3.225 1.63 1.63 3.116 1.63 3.37 2.56 1 6 1 1 1 8 11 15 17 21 10 1 20 19 22 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 392 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000808141200010000500004C0000890038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (12S)-5,6,8,9,11,12,14,15-octadeuterio-12-hydroxy-icosa-5,8,10,14-tetraenoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (12S)-5,6,8,9,11,12,14,15-octadeuterio-12-hydroxyeicosa-5,8,10,14-tetraenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (12<I>S</I>)-5,6,8,9,11,12,14,15-octadeuterio-12-hydroxyicosa-5,8,10,14-tetraenoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (12S)-5,6,8,9,11,12,14,15-octadeuterio-12-hydroxyicosa-5,8,10,14-tetraenoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (12S)-5,6,8,9,11,12,14,15-octadeuterio-12-oxidanyl-icosa-5,8,10,14-tetraenoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (12S)-5,6,8,9,11,12,14,15-octadeuterio-12-hydroxy-eicosa-5,8,10,14-tetraenoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H32O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h7-11,13-14,17,19,21H,2-6,12,15-16,18H2,1H3,(H,22,23)/t19-/m0/s1/i7D,8D,9D,10D,11D,13D,17D,19D InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZNHVWPKMFKADKW-GVQHPHIVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.28535885 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H32O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [2H]C(=C([2H])C[C@@]([2H])(C(=CC(=C([2H])CC(=C([2H])CCCC(=O)O)[2H])[2H])[2H])O)CCCCC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.28535885 23 1 1 0 4 0 4 8 1 -1