9548881 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 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 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 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 23 23 23 8 33 9 34 15 47 22 53 22 7 8 11 24 9 12 25 10 26 10 27 28 29 13 30 31 14 32 17 35 15 36 16 37 18 38 39 20 40 19 41 42 21 43 44 22 45 46 23 48 49 50 51 52 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 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 15 3 16 14 37 2 1 12 7 32 14 36 15 2 1 13 11 35 17 20 40 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 6.323 9.1709 7.4108 2.5896 2.0544 6.6018 7.4108 6.9108 8.2198 7.9108 5.6507 7.4108 4.9076 8.2768 8.2768 9.1429 3.9565 9.1429 10.0089 3.7486 10.0089 2.7976 10.8749 6.5048 7.9632 6.2984 8.3168 7.846 8.5173 5.9418 5.1622 6.8739 6.5752 9.6316 5.0365 8.8138 7.7399 9.3549 9.7534 3.4958 8.9308 8.5323 10.2209 10.6195 4.3682 3.8349 7.4108 9.7968 9.3983 11.1849 11.4118 10.5649 2 -3.8907 -1.8216 1.4571 0.0836 -1.5637 -2.1307 -1.5429 -3.0817 -2.1307 -3.0817 -1.8216 -0.5429 -2.4908 -0.0429 0.9571 1.4571 -2.1818 2.4571 2.9571 -1.2036 3.9571 -0.8946 4.4571 -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 0.6471 0.8745 1.5648 -2.5966 3.0397 2.3495 2.3745 3.0648 -1.182 -0.5896 2.0771 4.5397 3.8495 3.9202 4.7671 4.9941 0.2751 5 5 6 6 5 6 7 8 9 15 11 12 1 2 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 404 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000180000000000000000000000000000000001A00000800000D14A08002020800000200880020D2080000000020000008080100000800140200010000500005C000081003C0C0A00E8000000000000000000000000000000084000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-3-pentenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-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]pent-3-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-5-[(1S,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(E,3S)-3-oxidanyloct-1-enyl]cyclopentyl]pent-3-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H30O5/c1-2-3-4-7-13(19)10-11-15-14(16(20)12-17(15)21)8-5-6-9-18(22)23/h5-6,10-11,13-17,19-21H,2-4,7-9,12H2,1H3,(H,22,23)/b6-5-,11-10+/t13-,14-,15+,16-,17+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IDKLJIUIJUVJNR-JSEKUSAISA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.20932405 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H30O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 326.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCC(C=CC1C(CC(C1CC=CCC(=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]1C/C=C\CC(=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 2021.10.14 326.20932405 23 5 5 0 2 2 0 0 1 -1