57353830 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 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 27 6 36 7 39 13 55 26 59 26 7 8 28 10 29 9 30 31 11 32 15 33 14 37 13 16 34 35 19 38 21 40 41 22 42 18 43 18 20 44 45 46 23 47 26 48 49 50 51 52 24 53 25 54 27 56 27 57 58 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 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 1 2 1 1 1 1 1 2 1 1 6 1 8 7 28 2 1 7 2 6 10 29 3 1 13 3 19 12 38 2 1 9 8 32 11 14 37 3 1 10 7 33 15 22 42 3 1 16 12 43 18 17 46 3 1 19 13 47 23 25 54 3 1 22 15 53 24 27 56 3 1 25 23 57 27 24 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 17.2594 16.3933 8.5991 2.5369 3.403 17.2594 16.3933 18.1254 18.9914 15.5273 19.8574 7.7331 8.5991 20.7235 14.6613 6.8671 5.135 6.001 9.4651 4.269 21.5895 13.7953 10.3312 12.9292 11.1972 3.403 12.0632 16.7224 16.9303 17.7269 18.5239 18.9914 15.5273 7.3346 8.1316 17.7963 19.8574 8.0622 15.8564 21.122 20.3249 14.6613 6.8671 5.5335 4.7365 6.001 9.4651 3.8705 4.6675 21.2795 22.1264 21.8995 13.7953 10.3312 8.0622 12.9292 11.1972 12.0632 2 1.25 -1.25 1.25 -0.25 1.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 -0.25 0.25 0.25 -0.25 -0.25 -0.25 -0.25 0.25 0.25 -0.25 -0.25 0.25 0.25 0.56 -0.56 -0.7249 -0.7249 0.87 0.87 -0.7249 -0.7249 1.56 -0.87 0.56 -1.56 0.7249 0.7249 -0.87 0.87 0.7249 0.7249 -0.87 -0.87 -0.7249 -0.7249 -0.7869 -0.56 0.2869 0.87 0.87 1.56 -0.87 -0.87 0.87 0.06 5 3 1 1 5 1 1 1 1 6 7 9 10 13 16 19 22 25 1 2 11 15 3 18 23 24 27 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 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 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000200880020D2080000000020000008080100000809141200010000500004C0000990020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (7R,17S)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (7R,17S)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (7<I>R</I>,17<I>S</I>)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (7R,17S)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (7R,17S)-7,16,17-tris(oxidanyl)docosa-4,8,10,12,14,19-hexaenoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (7R,17S)-7,16,17-trihydroxydocosa-4,8,10,12,14,19-hexaenoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H32O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-12,14,17,19-21,23-25H,2,13,15-16,18H2,1H3,(H,26,27)/t19-,20-,21?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IKFAUGXNBOBQDM-AHTKWCMKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.22497412 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H32O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC=CCC(C(C=CC=CC=CC=CC(CC=CCCC(=O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCC=CC[C@@H](C(C=CC=CC=CC=C[C@@H](CC=CCCC(=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 98 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.22497412 27 3 2 1 6 0 6 0 1 -1