57369969 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 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 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 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 21 21 22 22 22 23 23 24 25 5 37 6 38 26 60 26 6 7 27 8 28 9 29 30 10 31 32 33 34 35 11 36 12 39 13 40 41 14 42 15 43 16 44 45 20 46 20 21 47 48 22 23 49 50 24 25 51 52 53 25 57 26 54 55 24 56 58 59 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 5 1 6 7 27 1 1 6 2 8 5 28 2 1 10 8 36 11 12 39 3 1 13 12 42 14 15 43 3 1 16 15 46 20 17 53 3 1 21 17 57 25 19 59 3 1 23 18 56 24 19 58 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 20.7235 18.9914 2.5369 3.403 19.8574 18.9914 19.8574 18.1254 20.7235 17.2594 16.3933 15.5273 14.6613 13.7953 12.9292 12.0632 10.3312 5.135 7.7331 11.1972 9.4651 4.269 6.001 6.8671 8.5991 3.403 20.3944 19.5284 19.6454 19.2469 18.5239 17.7269 21.0335 21.2604 20.4135 17.2594 21.2604 18.4545 16.3933 15.1288 15.9258 14.6613 13.7953 13.3278 12.5307 12.0632 9.9326 10.7297 4.7365 5.5335 8.1316 7.3346 11.1972 4.6675 3.8705 6.001 9.4651 6.8671 8.5991 2 -0.345 -1.345 0.155 -1.345 0.155 -0.345 1.155 0.155 1.655 -0.345 0.155 -0.345 0.155 -0.345 0.155 -0.345 -0.345 -0.345 0.155 0.155 0.155 0.155 0.155 -0.345 -0.345 -0.345 0.465 -0.655 1.7376 1.0473 0.6299 0.6299 1.1181 1.965 2.1919 -0.965 -0.035 -1.655 0.775 -0.8199 -0.8199 0.775 -0.965 0.6299 0.6299 -0.965 -0.8199 -0.8199 -0.8199 -0.8199 0.6299 0.6299 0.775 0.6299 0.6299 0.775 0.775 -0.965 -0.965 -0.155 5 5 1 1 1 1 1 5 6 10 13 16 21 23 1 2 11 14 20 25 24 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 486 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 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000801101200010000400004C0000900030000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (19<I>S</I>,20<I>R</I>)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (19S,20R)-19,20-bis(oxidanyl)docosa-4,7,10,13,16-pentaenoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H34O4/c1-2-20(23)21(24)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(25)26/h3-4,7-10,13-16,20-21,23-24H,2,5-6,11-12,17-19H2,1H3,(H,25,26)/t20-,21+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FFXKPSNQCPNORO-RTWAWAEBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.24570956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H34O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(C(CC=CCC=CCC=CCC=CCC=CCCC(=O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@H]([C@H](CC=CCC=CCC=CCC=CCC=CCCC(=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 2021.05.07 362.24570956 26 2 2 0 5 0 5 0 1 -1