5280363 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 38 15 2 1 13 11 37 16 19 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 54 55 56 57 58 59 7.482 10.3299 8.5698 2.5896 2.0544 7.7608 8.5698 8.0698 9.3788 9.0698 6.8097 8.5698 6.0666 9.4358 9.4358 5.1155 10.3018 10.3018 4.9076 11.1679 3.9565 11.1679 3.7486 12.0339 2.7976 7.3224 9.1222 8.3512 9.4758 9.005 9.6762 7.1008 6.3211 8.0328 7.7342 10.7906 6.1955 9.9727 8.8989 4.6548 10.5139 10.9124 10.0898 9.6912 5.5272 4.9939 11.3799 11.7784 8.5698 3.3369 3.8702 10.9558 10.5573 4.3682 3.8349 12.3439 12.5708 11.7239 2 -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 -2.5691 -1.2614 -3.6341 -1.5183 -3.6983 -3.2106 -1.2742 -1.4399 -0.2329 -4.4571 -2.2365 -3.0972 -0.3529 0.6471 -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 1.5623 6 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 2021.10.14 432 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 (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,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 (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-5-heptenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-7-[(1<I>R</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]hept-5-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,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 (Z)-7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(E,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 (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,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)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PXGPLTODNUVGFL-YNNPMVKQSA-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]1C/C=C\CCCC(=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 2 0 0 1 -1