52193814 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 64 65 66 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 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 4 -1 1 1 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 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 25 25 25 26 26 26 8 39 9 42 16 59 27 27 7 8 11 28 9 12 29 10 30 10 31 32 33 13 34 35 15 36 14 37 38 17 40 41 16 43 18 44 20 45 46 19 47 48 21 22 49 24 50 51 23 52 53 54 55 56 25 57 58 27 60 61 26 62 63 64 65 66 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 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 6 7 11 8 28 2 1 7 6 9 12 29 1 1 8 1 10 6 30 2 1 9 2 7 10 31 1 1 16 3 18 15 44 2 1 19 18 22 21 49 2 1 12 7 36 15 43 16 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 64 65 66 8.498 11.3459 9.5858 2 2.5352 8.7768 9.5858 9.0858 10.3948 10.0858 7.8258 9.5858 7.0826 6.1316 10.4518 10.4518 5.3884 11.3179 11.3179 4.4374 12.1839 10.4518 12.1839 3.6942 13.0499 13.0499 2.7431 8.3384 10.1382 8.4735 10.4918 10.021 10.6923 8.1168 7.3372 9.0489 6.7915 7.5712 8.7502 6.4226 5.643 11.8066 10.9888 10.4518 5.0973 5.877 11.5299 11.9285 10.7809 4.7284 3.9488 12.396 12.7945 10.7618 9.9149 10.1418 11.9718 11.5733 9.5858 3.4031 4.1828 13.262 13.6605 13.6699 13.0499 12.4299 -4.3907 -2.3216 0.9571 -4.0711 -2.4238 -2.6307 -2.0429 -3.5817 -2.6307 -3.5817 -2.3216 -1.0429 -2.9908 -2.6818 -0.5429 0.4571 -3.3509 0.9571 1.9571 -3.0419 2.4571 2.4571 3.4571 -3.711 3.9571 4.9571 -3.402 -3.0691 -1.7614 -3.4847 -2.0183 -4.1983 -3.7106 -1.7742 -1.9399 -0.7329 -3.5382 -3.3725 -4.9571 -2.1343 -2.3 -2.7365 -0.8529 1.0771 -3.8983 -3.7326 0.3745 1.0648 1.6471 -2.4944 -2.6602 1.8745 2.5648 2.9941 2.7671 1.9202 4.0397 3.3495 1.5771 -4.2584 -4.0927 3.3745 4.0648 4.9571 5.5771 4.9571 6 6 6 6 5 5 6 7 8 9 16 19 11 12 1 2 3 22 -1 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.04.04 431 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.04.04 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.04.04 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.04.04 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.04.04 00000371F0783800000000000000000000000000000180000000000000000000000000000000001A00000800000D14A08002020800000200880020D2080000000020000008080100000800141200010000500005C000081003C8C8E08E8000000000000000000000000000000084000C000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.04.04 7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyl-non-1-enyl]cyclopentyl]heptanoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.04.04 7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]heptanoate IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.04.04 7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]heptanoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.04.04 7-[(1R,2S,3R,5S)-2-[(E,3S,5S)-5-methyl-3-oxidanyl-non-1-enyl]-3,5-bis(oxidanyl)cyclopentyl]heptanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.04.04 7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyl-non-1-enyl]cyclopentyl]enanthate InChI Standard 1 1.0.3 InChI nist.gov 2011.04.04 InChI=1S/C22H40O5/c1-3-4-9-16(2)14-17(23)12-13-19-18(20(24)15-21(19)25)10-7-5-6-8-11-22(26)27/h12-13,16-21,23-25H,3-11,14-15H2,1-2H3,(H,26,27)/p-1/b13-12+/t16-,17+,18+,19-,20-,21+/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.04.04 GBYMYPWDCSUFAK-WXGDDWLFSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.04.04 5.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 383.279749 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 C22H39O5- Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 383.54206 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.04.04 CCCCC(C)CC(C=CC1C(CC(C1CCCCCCC(=O)[O-])O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.04.04 CCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@@H](C[C@@H]([C@@H]1CCCCCCC(=O)[O-])O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.04.04 101 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 383.279749 27 6 6 0 1 1 0 0 1 1