11976858 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 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 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 19 20 20 20 21 21 22 23 23 23 25 25 25 5 6 13 44 24 25 24 6 7 26 9 27 8 28 29 10 30 31 11 32 12 33 34 13 35 14 36 37 15 38 39 40 41 16 42 43 17 45 18 46 21 47 48 20 22 49 50 23 51 52 22 53 54 24 55 56 57 58 59 1 1 1 1 1 1 2 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 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 1 7 6 26 2 1 6 1 9 5 27 2 1 13 2 11 15 38 1 1 9 6 32 11 35 13 2 1 16 15 45 17 18 46 1 1 21 18 53 22 19 54 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 9.0991 6.001 5.135 3.403 9.5991 8.5991 10.4651 11.3312 7.7331 12.1972 6.8671 13.0632 6.001 13.9292 5.135 4.269 3.403 3.403 3.403 3.403 2.5369 2.5369 4.269 4.269 5.135 10.0375 8.1607 10.8637 10.0666 10.9326 11.7297 7.7331 12.5957 11.7987 6.8671 12.6647 13.4617 6.538 14.2392 14.4662 13.6192 4.7365 5.5335 5.4641 4.269 2.866 3.615 4.0135 4.0135 3.615 2.7924 3.1909 2 2 4.8796 4.481 4.515 5.135 5.755 1.729 4.095 -3.405 -3.405 2.595 2.595 3.095 2.595 3.095 3.095 2.595 2.595 3.095 3.095 2.595 3.095 2.595 1.595 -0.405 -1.405 1.095 0.095 -1.905 -2.905 -4.405 2.1566 2.1566 3.57 3.57 2.12 2.12 3.715 3.57 3.57 1.975 2.12 2.12 3.405 2.5581 3.405 3.6319 2.12 2.12 4.405 3.715 2.905 1.0124 1.7027 -0.5127 0.1776 -1.2973 -1.9876 1.405 -0.215 -2.0127 -1.3224 -4.405 -5.025 -4.405 6 5 5 5 6 13 7 9 2 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 439 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 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 00000371F0783800000000000000000000001200000000000000000000000000000000000000001A00000800000814A08002020800000600880020D2080000000020000008080100000800141200210002500004C00008300388C0A00000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,8Z,11R,12E)-11-hydroxy-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,11R,12E)-11-hydroxy-13-[(2S,3S)-3-pentyl-2-oxiranyl]trideca-5,8,12-trienoic 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>R</I>,12<I>E</I>)-11-hydroxy-13-[(2<I>S</I>,3<I>S</I>)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,8Z,11R,12E)-11-hydroxy-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (5Z,8Z,11R,12E)-11-oxidanyl-13-[(2S,3S)-3-pentyloxiran-2-yl]trideca-5,8,12-trienoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8Z,11R,12E)-13-[(2S,3S)-3-amyloxiran-2-yl]-11-hydroxy-trideca-5,8,12-trienoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H34O4/c1-3-4-10-14-19-20(25-19)17-16-18(22)13-11-8-6-5-7-9-12-15-21(23)24-2/h5,7-8,11,16-20,22H,3-4,6,9-10,12-15H2,1-2H3/b7-5-,11-8-,17-16+/t18-,19+,20+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 MHXSCMMMTRMMBI-WXIRMZEFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.24570956 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H34O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC1C(O1)C=CC(CC=CCC=CCCCC(=O)OC)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC[C@H]1[C@@H](O1)/C=C/[C@@H](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 59.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 350.24570956 25 3 3 0 3 3 0 0 1 -1