9548882 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 8 8 8 8 8 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 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 8 35 9 36 16 49 21 55 21 7 8 11 24 9 12 25 10 26 10 27 28 29 13 30 31 15 32 14 33 34 17 37 38 16 39 18 40 21 41 42 19 43 44 20 45 46 22 47 48 23 50 51 52 53 54 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 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 6 7 8 11 24 1 1 7 6 12 9 25 2 1 8 1 10 6 26 2 1 9 2 7 10 27 1 1 16 3 18 15 40 2 1 12 7 32 15 39 16 2 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 7.3935 10.2413 8.4813 2.5896 3.1249 7.6723 8.4813 7.9813 9.2903 8.9813 6.7212 8.4813 5.9781 5.027 9.3473 9.3473 4.2839 10.2133 10.2133 11.0794 3.3328 11.0794 11.9454 7.5753 9.0337 7.3689 9.3873 8.9165 9.5877 7.0123 6.2326 7.9443 5.687 6.4666 7.6457 10.7021 5.3181 4.5384 9.8842 8.8104 3.9928 4.7724 10.4254 10.8239 10.0013 9.6028 11.2914 11.6899 8.4813 10.8673 10.4688 12.2554 12.4823 11.6354 2 -3.8907 -1.8216 1.4571 -3.211 -1.5637 -2.1307 -1.5429 -3.0817 -2.1307 -3.0817 -1.8216 -0.5429 -2.4908 -2.1818 -0.0429 0.9571 -2.8509 1.4571 2.4571 2.9571 -2.5419 3.9571 4.4571 -1.5183 -1.2614 -2.9847 -1.5183 -3.6983 -3.2106 -1.2742 -1.4399 -0.2329 -3.0382 -2.8725 -4.4571 -2.2365 -1.6343 -1.8 -0.3529 0.6471 -3.3983 -3.2326 0.8745 1.5648 3.0397 2.3495 2.3745 3.0648 2.0771 4.5397 3.8495 3.9202 4.7671 4.9941 -3.0194 5 5 6 6 5 6 7 8 9 16 11 12 1 2 3 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 368 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F0783800000000000000000000000000000180000000000000000000000000000000001A00000800000D14A08002020800000200880020D2080000000020000008080100000800141200010000500005C000081003C8C8E08E8000000000000000000000000000000084000C000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pentanoic acid IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pentanoic acid IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pentanoic acid IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(1S,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]pentanoic acid IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]valeric acid InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C18H32O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16-,17+/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XHHYJZGDOMKLEE-RLDLTEIJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 328.224974 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C18H32O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 328.44368 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCC(C=CC1C(CC(C1CCCCC(=O)O)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1CCCCC(=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 98 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 328.224974 23 5 5 0 1 1 0 0 1 1