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 3.4.6.11 Cactvs xemistry.com 2019.06.18 368 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000180000000000000000000000000000000001A00000800000D14A08002020800000200880020D2080000000020000008080100000800141200010000500005C000081003C8C8E08E8000000000000000000000000000000084000C000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pentanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pentanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(1<I>S</I>,2<I>R</I>,3<I>R</I>,5<I>S</I>)-3,5-dihydroxy-2-[(<I>E</I>,3<I>S</I>)-3-hydroxyoct-1-enyl]cyclopentyl]pentanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pentanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(1S,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]pentanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]valeric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 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 1.0.5 InChI iupac.org 2019.06.18 XHHYJZGDOMKLEE-RLDLTEIJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.22497412 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C18H32O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C=CC1C(CC(C1CCCCC(=O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 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 3.4.6.11 Cactvs xemistry.com 2019.06.18 98 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.22497412 23 5 5 0 1 1 0 0 1 -1