70690492 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 60 61 62 9 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 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 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 15 9 37 10 38 16 50 26 27 26 8 9 12 28 10 13 29 11 30 11 31 32 33 14 34 35 15 36 17 39 16 18 40 20 41 19 42 43 21 44 45 22 46 47 23 48 49 24 51 52 25 53 54 26 55 56 57 58 59 60 61 62 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 2 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 1 1 1 1 7 8 12 9 28 2 1 8 7 13 10 29 2 1 9 2 11 7 30 2 1 10 3 8 11 31 1 1 16 4 15 18 40 1 1 13 8 36 15 1 16 1 1 14 12 39 17 20 41 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 60 61 62 10.6632 7.8434 10.6913 8.9312 2.9511 2.4158 8.1222 8.9312 8.4312 9.7402 9.4312 7.1711 8.9312 6.428 9.7972 9.7972 5.4769 10.6632 10.6632 5.269 11.5293 4.3179 11.5293 4.11 12.3953 3.159 2 8.0252 8.3788 7.8188 9.8372 9.3664 10.0376 7.4622 6.6825 8.3942 8.0956 11.152 6.5569 9.7972 5.0162 10.8753 11.2738 10.4512 10.0526 5.8886 5.3553 11.7413 12.1398 8.9312 3.6983 4.2316 11.3172 10.9187 4.7296 4.1963 12.7053 12.9322 12.0853 2.1916 1.4103 1.8084 -0.5429 -3.8907 -1.8216 1.4571 1.3707 -0.2766 -2.1307 -1.5429 -3.0817 -2.1307 -3.0817 -1.8216 -0.5429 -2.4908 -0.0429 0.9571 -2.1818 1.4571 2.4571 -1.2036 2.9571 -0.8946 3.9571 0.0836 4.4571 0.3926 1.6797 -1.5183 -1.2614 -2.9847 -1.5183 -3.6983 -3.2106 -1.2742 -1.4399 -0.2329 -4.4571 -2.2365 -3.0972 1.5771 -2.5966 0.8745 1.5648 3.0397 2.3495 -1.182 -0.5896 2.3745 3.0648 2.0771 -0.9162 -1.5086 4.5397 3.8495 0.1052 0.6975 3.9202 4.7671 4.9941 2.2694 1.8713 1.0901 6 5 6 6 6 7 8 9 10 16 12 13 2 3 4 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 491 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783900000000000000000000000000000180000000000000000000000000000000001B00000800000D14A08002020800000600880020D2080000000020000008080100000800141200010000500005C000081003C8C0A00E8000000000000000000000000000000084000C000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxy-oct-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]-5-heptenoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (<I>Z</I>)-7-[(1<I>R</I>,2<I>S</I>,3<I>R</I>,5<I>S</I>)-2-[(<I>Z</I>,3<I>R</I>)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoranyl-3-oxidanyl-oct-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxy-oct-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H35FO5/c1-3-4-7-11-18(23)17(22)13-16-15(19(24)14-20(16)25)10-8-5-6-9-12-21(26)27-2/h5,8,13,15-16,18-20,23-25H,3-4,6-7,9-12,14H2,1-2H3/b8-5-,17-13-/t15-,16-,18-,19+,20-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FPWBUVYXSURCBY-FEUGECTKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.24685237 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H35FO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCCCC(C(=CC1C(CC(C1CC=CCCCC(=O)OC)O)O)F)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]1C/C=C\CCCC(=O)OC)O)O)/F)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 386.24685237 27 5 5 0 2 2 0 0 1 -1