9548876 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 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 16 16 16 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 10 52 15 17 25 57 25 7 12 15 26 9 17 27 10 11 28 29 18 30 31 14 32 13 33 34 14 35 16 36 37 38 19 22 39 40 41 20 42 43 44 45 21 46 23 47 48 49 50 51 24 53 54 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 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 12 15 26 1 1 7 6 9 17 27 1 1 10 1 8 14 32 1 1 12 6 35 14 38 10 2 1 18 9 42 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 6.3301 9.7942 10.6603 14.1244 14.9904 8.9282 9.7942 5.4641 10.6603 6.3301 4.5981 8.0622 3.732 7.1962 8.9282 2.866 9.7942 11.5263 8.0622 12.3923 12.3923 2 13.2583 13.2583 14.1244 9.4651 9.2573 5.0656 5.8626 10.2617 11.0588 6.8671 4.9966 4.1996 8.0622 3.3335 4.1306 7.1962 3.2646 2.4675 9.2573 11.5263 7.7522 7.5252 8.3722 12.9292 11.7817 12.1803 1.69 1.4631 2.31 5.7932 13.8689 13.4704 12.6477 13.0463 14.6613 2.655 -0.345 3.155 -2.845 -1.345 1.155 1.655 1.155 1.155 1.655 1.655 1.655 1.155 1.155 0.155 1.655 2.655 1.655 -0.345 1.155 0.155 1.155 -0.345 -1.345 -1.845 0.845 1.965 0.6801 0.6801 0.6801 0.6801 1.965 2.13 2.13 2.275 0.6801 0.6801 0.535 2.13 2.13 2.965 2.275 0.1919 -0.655 -0.8819 1.465 0.2627 -0.4276 1.6919 0.845 0.6181 2.965 -0.4527 0.2376 -1.2373 -1.9276 -3.155 6 6 6 6 7 10 15 17 1 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 453 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 2 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 00000371F0783800000000000000000000000000000000000000000000000000000000000000001A00000800000D14A080020208000002008800A8D2880000000020000008080100000800141200010000500004800008100389C0000E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8R,9R,10E,12S)-9-acetyl-8-formyl-12-hydroxy-heptadeca-5,10-dienoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8R,9R,10E,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>Z</I>,8<I>R</I>,9<I>R</I>,10<I>E</I>,12<I>S</I>)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8R,9R,10E,12S)-9-acetyl-8-formyl-12-hydroxyheptadeca-5,10-dienoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8R,9R,10E,12S)-9-ethanoyl-8-methanoyl-12-oxidanyl-heptadeca-5,10-dienoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5Z,8R,9R,10E,12S)-9-acetyl-8-formyl-12-hydroxy-heptadeca-5,10-dienoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H32O5/c1-3-4-7-11-18(23)13-14-19(16(2)22)17(15-21)10-8-5-6-9-12-20(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 1.0.5 InChI iupac.org 2019.06.18 MLLWPVVMXGUOHD-QNUMDXCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.22497412 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H32O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C=CC(C(CC=CCCCC(=O)O)C=O)C(=O)C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCC[C@@H](/C=C/[C@H]([C@@H](C/C=C\CCCC(=O)O)C=O)C(=O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 91.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 352.22497412 25 3 3 0 2 2 0 0 1 -1