60053067 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 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 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 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 19 20 20 20 21 21 22 23 23 24 7 39 25 59 25 5 6 26 27 7 28 29 8 30 31 10 32 9 33 34 35 36 37 11 38 12 40 13 41 14 42 18 43 44 20 21 45 46 19 24 49 50 22 23 47 48 19 51 54 25 52 53 22 55 56 24 57 58 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 7 1 10 5 32 2 1 10 7 38 11 40 12 2 1 12 11 41 13 14 42 1 1 18 14 51 19 16 54 1 1 21 15 55 22 17 56 1 1 23 17 57 24 16 58 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 6.3301 8.9282 9.7942 4.5981 5.4641 3.732 6.3301 2.866 2 7.1962 8.0622 8.9282 9.7942 9.7942 8.0622 9.7942 8.0622 10.6603 10.6603 8.0622 7.1962 7.1962 8.9282 9.7942 8.9282 4.1996 4.9966 5.8626 5.0656 4.1306 3.3335 6.8671 2.4675 3.2646 2.31 1.4631 1.69 7.1962 5.7932 8.0622 8.9282 10.3312 9.1836 9.5822 8.6728 8.2742 8.4607 7.6636 9.5822 9.1836 11.1972 7.4516 7.8501 11.1972 6.6592 6.6592 8.9282 10.3312 9.4651 2.845 -4.655 -3.155 3.845 4.345 4.345 3.845 3.845 4.345 4.345 3.845 4.345 3.845 2.845 -2.155 0.845 -0.155 2.345 1.345 -3.155 -1.655 -0.655 -0.655 -0.155 -3.655 3.37 3.37 4.82 4.82 4.82 4.82 3.535 3.37 3.37 4.8819 4.655 3.8081 4.965 2.535 3.225 4.965 4.155 2.9527 2.2624 -2.2627 -1.5724 0.3199 0.3199 1.4276 0.7373 2.655 -3.0473 -3.7376 1.035 -1.965 -0.345 -1.275 -0.465 -4.965 6 7 1 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 456 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000808141200010000500004800008900380C0000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,7Z,10Z,13Z,15E,17R)-17-hydroxydocosa-4,7,10,13,15-pentaenoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,7Z,10Z,13Z,15E,17R)-17-hydroxydocosa-4,7,10,13,15-pentaenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>Z</I>,7<I>Z</I>,10<I>Z</I>,13<I>Z</I>,15<I>E</I>,17<I>R</I>)-17-hydroxydocosa-4,7,10,13,15-pentaenoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,7Z,10Z,13Z,15E,17R)-17-hydroxydocosa-4,7,10,13,15-pentaenoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,7Z,10Z,13Z,15E,17R)-17-oxidanyldocosa-4,7,10,13,15-pentaenoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z,7Z,10Z,13Z,15E,17R)-17-hydroxydocosa-4,7,10,13,15-pentaenoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H34O3/c1-2-3-15-18-21(23)19-16-13-11-9-7-5-4-6-8-10-12-14-17-20-22(24)25/h5-8,11-14,16,19,21,23H,2-4,9-10,15,17-18,20H2,1H3,(H,24,25)/b7-5-,8-6-,13-11-,14-12-,19-16+/t21-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FIGZGSKWTDIPGX-YUSKHDGSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.25079494 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H34O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 346.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C=CC=CCC=CCC=CCC=CCCC(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC[C@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)O 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 2021.05.07 346.25079494 25 1 1 0 5 5 0 0 1 -1