11131448 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 8 8 8 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 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 17 18 19 19 19 19 20 21 21 23 24 24 24 4 36 22 24 22 5 6 25 7 26 27 8 28 29 9 30 31 32 33 34 10 35 13 39 12 14 37 38 15 40 41 16 42 43 22 44 45 18 46 20 47 18 21 48 49 50 20 23 51 52 53 23 54 55 56 57 58 1 1 1 1 2 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 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 4 1 6 5 25 2 1 9 7 35 10 13 39 1 1 15 12 46 18 17 50 1 1 16 13 47 20 19 53 1 1 21 17 54 23 19 55 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 5.4641 2.866 3.732 6.3301 7.1962 6.3301 8.0622 5.4641 8.9282 9.7942 5.4641 6.3301 9.7942 4.5981 6.3301 10.6603 8.0622 7.1962 9.7942 10.6603 8.9282 3.732 9.7942 2 5.7932 7.5947 6.7976 6.5422 6.9407 7.6636 8.4607 5.1541 4.9272 5.7741 8.9282 4.9272 5.8626 5.0656 10.3312 6.9407 6.5422 9.1836 9.5822 4.1996 4.9966 5.7932 11.1972 8.4607 7.6636 7.1962 9.5822 9.1836 11.1972 8.9282 10.3312 2.31 1.4631 1.69 2.5 -1 0.5 2 2.5 1 2 0.5 2.5 2 -0.5 -1 1 -1 -2 0.5 -2 -2.5 -1 -0.5 -2.5 -0.5 -2 -0.5 1.69 2.975 2.975 0.4174 1.1077 1.525 1.525 1.0369 0.19 -0.0369 3.12 2.19 -0.0251 -0.0251 2.31 -1.1077 -0.4174 1.1077 0.4174 -1.475 -1.475 -2.31 0.81 -1.525 -1.525 -3.12 -0.4174 -1.1077 -0.81 -3.12 -2.31 0.0369 -0.19 -1.0369 6 4 1 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 405 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 1 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 00000371F0783000000000000000000000000000000000000000000000000000000000000000001A00000800000814A08002020800000600880020D208000000002000000808010000080010120001000040000480000800038800000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,11Z,14Z,18S)-18-hydroxyeicosa-5,8,11,14-tetraenoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5<I>Z</I>,8<I>Z</I>,11<I>Z</I>,14<I>Z</I>,18<I>S</I>)-18-hydroxyicosa-5,8,11,14-tetraenoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,8Z,11Z,14Z,18S)-18-oxidanylicosa-5,8,11,14-tetraenoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,11Z,14Z,18S)-18-hydroxyeicosa-5,8,11,14-tetraenoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H34O3/c1-3-20(22)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(23)24-2/h5-8,11-14,20,22H,3-4,9-10,15-19H2,1-2H3/b7-5-,8-6-,13-11-,14-12-/t20-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DKBVRHJJWSVJKU-AQDMAJIMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.25079494 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H34O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC(CCC=CCC=CCC=CCC=CCCCC(=O)OC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC[C@@H](CC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 46.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.25079494 24 1 1 0 4 4 0 0 1 -1