5771742 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 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 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 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 16 16 17 17 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 54 14 18 25 57 25 7 8 14 26 12 18 27 16 28 29 10 11 30 31 15 32 13 33 34 15 35 17 36 37 19 38 20 39 22 40 41 42 43 44 45 21 46 23 47 48 49 50 51 24 52 53 25 55 56 1 1 2 2 1 1 2 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 8 14 26 1 1 7 6 12 18 27 1 1 10 1 9 15 32 1 1 12 7 35 15 38 10 2 1 16 8 39 20 21 46 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 10.6603 8.0622 8.9282 2.866 2 7.1962 8.0622 6.3301 11.5263 10.6603 12.3923 8.9282 13.2583 7.1962 9.7942 5.4641 14.1244 8.0622 6.3301 4.5981 4.5981 14.9904 3.732 3.732 2.866 6.6592 7.5252 6.7287 5.9316 11.9248 11.1278 11.1972 11.9938 12.7908 8.9282 13.6569 12.8598 9.7942 5.4641 13.7258 14.5229 7.5252 6.0201 5.7932 6.6401 4.0611 5.2087 4.8101 15.3004 15.5273 14.6804 3.1215 3.52 11.1972 4.3426 3.9441 2.3291 -2.655 -3.155 0.345 2.845 1.345 -1.655 -1.155 -1.155 -1.155 -1.655 -1.655 -1.655 -1.155 -2.655 -1.155 -1.655 -1.655 -0.155 -3.155 -1.155 -0.155 -1.155 0.345 1.345 1.845 -1.965 -0.845 -0.6801 -0.6801 -0.6801 -0.6801 -1.965 -2.13 -2.13 -2.275 -0.6801 -0.6801 -0.535 -2.275 -2.13 -2.13 0.155 -2.6181 -3.465 -3.6919 -1.465 -0.2627 0.4276 -1.6919 -0.845 -0.6181 0.4527 -0.2376 -2.965 1.2373 1.9276 3.155 6 6 6 6 7 10 8 18 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 453 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000D14A080020208000002008800A8D2880000000020000008080100000800141200010000500004800008100389C0000E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8R,9R,10E,12S)-8-acetyl-9-formyl-12-hydroxy-heptadeca-5,10-dienoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8R,9R,10E,12S)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5<I>Z</I>,8<I>R</I>,9<I>R</I>,10<I>E</I>,12<I>S</I>)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8R,9R,10E,12S)-8-acetyl-9-formyl-12-hydroxyheptadeca-5,10-dienoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8R,9R,10E,12S)-8-ethanoyl-9-methanoyl-12-oxidanyl-heptadeca-5,10-dienoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (5Z,8R,9R,10E,12S)-8-acetyl-9-formyl-12-hydroxy-heptadeca-5,10-dienoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H32O5/c1-3-4-7-10-18(23)14-13-17(15-21)19(16(2)22)11-8-5-6-9-12-20(24)25/h5,8,13-15,17-19,23H,3-4,6-7,9-12H2,1-2H3,(H,24,25)/b8-5-,14-13+/t17-,18-,19-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WJWAORNTZNRHBP-QNUMDXCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.22497412 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H32O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(C=CC(C=O)C(CC=CCCCC(=O)O)C(=O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC[C@@H](/C=C/[C@@H](C=O)[C@@H](C/C=C\CCCC(=O)O)C(=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 352.22497412 25 3 3 0 2 2 0 0 1 -1