57346995 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 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 8 38 11 17 53 24 59 24 7 10 11 26 8 13 27 9 28 11 29 30 12 31 32 14 33 34 15 35 16 36 37 17 39 19 40 41 18 42 20 43 44 21 45 46 22 47 48 24 51 52 23 49 50 25 54 55 56 57 58 1 1 2 1 1 1 1 2 1 1 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 1 1 1 6 7 10 11 26 1 1 7 6 8 13 27 1 1 8 1 7 9 28 1 1 17 3 18 15 42 2 1 13 7 35 15 17 39 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 11.9356 9.0877 10.1755 2.5896 3.1249 9.3665 10.1755 10.9845 10.6755 8.4154 9.6755 7.6723 10.1755 6.7212 11.0415 5.9781 11.0415 11.9075 5.027 11.9075 4.2839 12.7736 12.7736 3.3328 13.6396 9.2695 9.623 11.0815 10.6107 11.2819 8.7065 7.9268 7.3812 8.1608 9.6385 7.0123 6.2326 12.3963 11.5784 5.687 6.4666 11.0415 12.1196 12.5181 5.3181 4.5384 11.6955 11.2969 12.9856 13.3841 3.9928 4.7724 10.1755 12.5615 12.163 13.9496 14.1765 13.3296 2 -2.1048 -4.1739 1.1739 -3.8543 -2.207 -2.4139 -1.8261 -2.4139 -3.3649 -2.1048 -3.3649 -2.774 -0.8261 -2.465 -0.3261 -3.1341 0.6739 1.1739 -2.8251 2.1739 -3.4942 2.6739 3.6739 -3.1852 4.1739 -1.8015 -1.5446 -1.8015 -3.9815 -3.4938 -1.5574 -1.7231 -3.3214 -3.1557 -0.5161 -1.9175 -2.0832 -2.5197 -0.6361 -3.6815 -3.5158 1.2939 0.5913 1.2816 -2.2776 -2.4434 2.7565 2.0663 2.0913 2.7816 -4.0416 -3.8759 1.7939 4.2565 3.5663 3.637 4.4839 4.7109 -3.6627 6 6 6 1 5 6 7 8 13 17 10 13 1 15 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783800000000000000000000000000000180000000000000000000000000000000001A00000800000D14A080020208000002008800A0D2080000000020000008080100000800141600010000500004E0000810038AC8E08E8000000000000000000000000000000080000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxo-cyclopentyl]heptanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(1<I>R</I>,2<I>S</I>,3<I>R</I>)-3-hydroxy-2-[(3<I>S</I>)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(1R,2S,3R)-3-oxidanyl-5-oxidanylidene-2-[(3S)-3-oxidanyloct-1-enyl]cyclopentyl]heptanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(1R,2S,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-keto-cyclopentyl]enanthic 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/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/t15-,16+,17-,19+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GMVPRGQOIOIIMI-MJQMVNBJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 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(=O)C1CCCCCCC(=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](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 354.24062418 25 4 4 0 1 0 1 0 1 3