70631701 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 63 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 1 1 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 7 38 15 53 24 63 24 6 7 10 26 8 11 27 9 28 9 29 30 31 32 12 33 34 14 35 13 36 37 16 39 40 15 41 17 18 20 42 43 19 44 45 46 47 48 21 49 50 22 51 52 23 54 55 24 56 57 25 58 59 60 61 62 1 1 1 1 1 1 2 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 1 1 1 1 1 1 5 6 7 10 26 3 1 6 5 8 11 27 3 1 7 1 5 9 28 1 1 15 2 14 17 18 3 1 11 6 35 14 41 15 2 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 63 9.0877 12.0415 2.5896 3.1249 9.3665 10.1755 9.6755 10.9845 10.6755 8.4154 10.1755 7.6723 6.7212 11.0415 11.0415 5.9781 11.0415 10.0415 11.9075 5.027 11.9075 4.2839 12.7736 3.3328 12.7736 9.2695 9.623 9.0631 11.5509 11.2945 10.6107 11.2819 8.7065 7.9268 9.6385 7.3812 8.1608 9.3399 7.0123 6.2326 11.5784 5.687 6.4666 10.8295 10.4309 10.0415 9.4215 10.0415 12.1196 12.5181 5.3181 4.5384 12.3515 11.6955 11.2969 3.9928 4.7724 12.9856 13.3841 13.3936 12.7736 12.1536 2 -4.1407 0.7071 -3.8211 -2.1738 -2.3807 -1.7929 -3.3317 -2.3807 -3.3317 -2.0716 -0.7929 -2.7408 -2.4318 -0.2929 0.7071 -3.1009 1.7071 0.7071 2.2071 -2.7919 3.2071 -3.461 3.7071 -3.152 4.7071 -1.7683 -1.5114 -3.2347 -2.6328 -1.8437 -3.9483 -3.4606 -1.5242 -1.6899 -0.4829 -3.2882 -3.1225 -4.7071 -1.8843 -2.05 -0.6029 -3.6483 -3.4826 2.2897 1.5995 1.3271 0.7071 0.0871 1.6245 2.3148 -2.2444 -2.4102 1.2441 3.7897 3.0995 -4.0084 -3.8427 3.1245 3.8148 4.7071 5.3271 4.7071 -3.6295 3 3 5 3 5 6 7 15 10 11 1 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 407 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000000000000180000000000000000000000000000000001A00000800000D54A08002020800000200880020D2080000000020000008080100000800141200010000500004800008100388C8E08E8000000000000000000000000000000080000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(2R)-2-hydroxy-5-[(E)-3-hydroxy-3-methyl-oct-1-enyl]cyclopentyl]heptanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(2R)-2-hydroxy-5-[(E)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]heptanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(2<I>R</I>)-2-hydroxy-5-[(<I>E</I>)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]heptanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(2R)-2-hydroxy-5-[(E)-3-hydroxy-3-methyloct-1-enyl]cyclopentyl]heptanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(5R)-2-[(E)-3-methyl-3-oxidanyl-oct-1-enyl]-5-oxidanyl-cyclopentyl]heptanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-[(2R)-2-hydroxy-5-[(E)-3-hydroxy-3-methyl-oct-1-enyl]cyclopentyl]enanthic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H38O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h14,16-19,22,25H,3-13,15H2,1-2H3,(H,23,24)/b16-14+/t17?,18?,19-,21?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IZWFMDWLSFMEQM-MSQYRDNTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.27700969 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H38O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(C)(C=CC1CCC(C1CCCCCCC(=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(C)(/C=C/C1CC[C@H](C1CCCCCCC(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 77.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 354.27700969 25 4 1 3 1 1 0 0 1 -1