11081 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 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 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 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 35 9 36 15 49 25 59 25 7 8 11 26 9 12 27 10 28 10 29 30 31 13 32 33 14 34 16 37 15 38 17 39 19 40 18 41 42 20 43 44 21 45 46 22 47 48 23 50 51 24 52 53 25 54 55 56 57 58 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 6 7 11 8 26 2 1 7 6 12 9 27 2 1 8 1 10 6 28 2 1 9 2 7 10 29 1 1 15 3 17 14 39 2 1 12 7 34 14 15 38 3 1 13 11 37 16 19 40 3 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 9.0877 11.9356 10.1755 2.5896 3.1249 9.3665 10.1755 9.6755 10.9845 10.6755 8.4154 10.1755 7.6723 11.0415 11.0415 6.7212 11.9075 11.9075 5.9781 12.7736 5.027 12.7736 4.2839 13.6396 3.3328 9.2695 9.623 9.0631 11.0815 10.6107 11.2819 8.7065 7.9268 9.6385 9.3399 12.3963 7.8012 11.5784 11.0415 6.5923 12.1196 12.5181 11.6955 11.2969 5.687 6.4666 12.9856 13.3841 10.1755 5.3181 4.5384 12.5615 12.163 3.9928 4.7724 13.9496 14.1765 13.3296 2 -3.8907 -1.8216 1.4571 -3.5711 -1.9238 -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 -2.8509 2.9571 -2.5419 3.9571 -3.211 4.4571 -2.902 -1.5183 -1.2614 -2.9847 -1.5183 -3.6983 -3.2106 -1.2742 -1.4399 -0.2329 -4.4571 -2.2365 -3.0972 -0.3529 1.5771 -1.5753 0.8745 1.5648 3.0397 2.3495 -3.3983 -3.2326 2.3745 3.0648 2.0771 -1.9944 -2.1602 4.5397 3.8495 -3.7584 -3.5927 3.9202 4.7671 4.9941 -3.3795 6 5 6 6 1 1 5 6 7 8 9 12 13 15 11 12 1 2 14 16 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 432 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000180000000000000000000000000000000001A00000800000D14A08002020800000200880020D2080000000020000008080100000800141200010000500005C000081003C8C0A00E8000000000000000000000000000000084000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5-heptenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(1<I>R</I>,2<I>R</I>,3<I>R</I>,5<I>S</I>)-3,5-dihydroxy-2-[(3<I>S</I>)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(3S)-3-oxidanyloct-1-enyl]cyclopentyl]hept-5-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PXGPLTODNUVGFL-BRIYLRKRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.24062418 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H34O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC[C@@H](C=C[C@H]1[C@@H](C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.24062418 25 5 5 0 2 0 2 0 1 -1