54511047 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 8 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 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 14 14 14 14 15 15 15 16 17 17 18 18 20 20 21 21 22 22 23 23 24 12 51 17 54 19 56 19 6 7 25 26 8 27 28 13 29 30 15 31 32 10 11 33 34 12 35 36 18 37 38 19 39 16 40 16 17 41 42 43 44 45 46 20 47 21 48 22 49 23 50 24 52 24 53 55 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 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 12 1 10 19 39 1 1 17 2 20 14 47 2 1 13 7 40 16 14 46 3 1 18 11 48 21 23 50 3 1 20 17 49 22 24 52 3 1 23 21 53 24 22 55 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 17.5885 8.9282 19.3205 18.4545 4.5981 3.732 5.4641 2.866 15.8564 16.7224 14.9904 17.5885 6.3301 8.0622 2 7.1962 8.9282 14.1244 18.4545 9.7942 13.2583 10.6603 12.3923 11.5263 4.9966 4.1996 3.3335 4.1306 5.0656 5.8626 3.2646 2.4675 15.4579 16.2549 17.121 16.3239 15.3889 14.5919 18.1254 6.3301 8.4607 7.6636 1.69 1.4631 2.31 7.1962 9.4651 14.1244 9.7942 13.2583 17.0515 10.6603 12.3923 8.3913 11.5263 19.8574 -1.095 -1.095 -0.095 1.405 0.405 -0.095 -0.095 0.405 -0.095 0.405 0.405 -0.095 0.405 0.405 -0.095 -0.095 -0.095 -0.095 0.405 0.405 0.405 -0.095 -0.095 0.405 0.8799 0.8799 -0.5699 -0.5699 -0.5699 -0.5699 0.8799 0.8799 -0.5699 -0.5699 0.8799 0.8799 0.8799 0.8799 -0.405 1.025 0.8799 0.8799 0.4419 -0.405 -0.6319 -0.715 -0.405 -0.715 1.025 1.025 -1.405 -0.715 -0.715 -1.405 1.025 0.215 5 1 6 1 1 1 12 13 17 18 20 23 1 16 2 21 22 24 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 421 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 3 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 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080200000020000008080140000809141200010000500004C0000990038848000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,12R)-2,12-dihydroxyicosa-6,8,10,14-tetraenoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,12R)-2,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,12<I>R</I>)-2,12-dihydroxyicosa-6,8,10,14-tetraenoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,12R)-2,12-dihydroxyicosa-6,8,10,14-tetraenoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,12R)-2,12-bis(oxidanyl)icosa-6,8,10,14-tetraenoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,12R)-2,12-dihydroxyeicosa-6,8,10,14-tetraenoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H32O4/c1-2-3-4-5-9-12-15-18(21)16-13-10-7-6-8-11-14-17-19(22)20(23)24/h6-10,12-13,16,18-19,21-22H,2-5,11,14-15,17H2,1H3,(H,23,24)/t18-,19+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YJDJTRBWBZNAMH-MOPGFXCFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.23005950 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H32O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CCC(C=CC=CC=CCCCC(C(=O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC=CC[C@H](C=CC=CC=CCCC[C@@H](C(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.23005950 24 2 2 0 4 0 4 0 1 -1