70632959 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 17 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 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 26 26 26 25 9 38 10 41 18 54 24 26 24 8 9 12 27 10 13 28 11 29 11 30 31 32 14 33 34 16 35 15 36 37 17 39 40 18 42 19 43 44 20 45 22 46 47 21 48 49 23 50 51 24 52 53 25 55 56 57 58 59 60 61 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 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 7 8 12 9 27 2 1 8 7 13 10 28 2 1 9 2 11 7 29 2 1 10 3 8 11 30 1 1 18 4 16 20 45 3 1 13 8 35 16 18 42 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 60 61 14.001 9.4491 12.297 10.5369 2.9511 3.4863 9.7279 10.5369 10.0369 11.3459 11.0369 8.7768 10.5369 8.0337 7.0826 11.4029 6.3395 11.4029 5.3884 12.2689 12.2689 4.6453 13.135 3.6942 13.135 2 9.6309 9.9844 9.4245 11.4429 10.9721 11.6433 9.0679 8.2882 9.9999 7.7426 8.5222 9.7013 7.3737 6.594 12.7577 11.9398 6.0484 6.828 11.4029 5.6795 4.8998 12.481 12.8795 12.0569 11.6583 4.3542 5.1338 10.5369 13.347 13.7455 12.9229 12.5244 2.1916 1.4103 1.8084 4.4571 -3.8907 -1.8216 1.4571 -3.5711 -1.9238 -2.1307 -1.5429 -3.0817 -2.1307 -3.0817 -1.8216 -0.5429 -2.4908 -2.1818 -0.0429 -2.8509 0.9571 -2.5419 1.4571 2.4571 -3.211 2.9571 -2.902 3.9571 -3.2621 -1.5183 -1.2614 -2.9847 -1.5183 -3.6983 -3.2106 -1.2742 -1.4399 -0.2329 -3.0382 -2.8725 -4.4571 -1.6343 -1.8 -2.2365 -0.3529 -3.3983 -3.2326 1.5771 -1.9944 -2.1602 0.8745 1.5648 3.0397 2.3495 -3.7584 -3.5927 2.0771 2.3745 3.0648 4.5397 3.8495 -2.6724 -3.0705 -3.8518 6 5 6 6 1 3 7 8 9 10 13 18 12 13 2 3 16 4 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 415 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800040000000000000000000000000180000000000000000000000000000000001A02000800000D17A08042020800000600880020D2080000000020000008080100020800141201010000500005C000081003C8C8E08E8000000000000000000000000000000084000C000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 7-[(1R,2R,3R,5S)-2-(7-chloro-3-hydroxy-hept-1-enyl)-3,5-dihydroxy-cyclopentyl]heptanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(1R,2R,3R,5S)-2-(7-chloro-3-hydroxyhept-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 7-[(1<I>R</I>,2<I>R</I>,3<I>R</I>,5<I>S</I>)-2-(7-chloro-3-hydroxyhept-1-enyl)-3,5-dihydroxycyclopentyl]heptanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 7-[(1R,2R,3R,5S)-2-(7-chloro-3-hydroxyhept-1-enyl)-3,5-dihydroxycyclopentyl]heptanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 7-[(1R,2R,3R,5S)-2-(7-chloranyl-3-oxidanyl-hept-1-enyl)-3,5-bis(oxidanyl)cyclopentyl]heptanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(1R,2R,3R,5S)-2-(7-chloro-3-hydroxy-hept-1-enyl)-3,5-dihydroxy-cyclopentyl]enanthic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C20H35ClO5/c1-26-20(25)10-5-3-2-4-9-16-17(19(24)14-18(16)23)12-11-15(22)8-6-7-13-21/h11-12,15-19,22-24H,2-10,13-14H2,1H3/t15?,16-,17-,18+,19-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YJPSCRYUPVAQKW-DMTQGNSDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.2173019 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H35ClO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.9 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)CCCCCCC1C(CC(C1C=CC(CCCCCl)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)CCCCCC[C@H]1[C@H](C[C@H]([C@@H]1C=CC(CCCCCl)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 87 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.2173019 26 5 4 1 1 0 1 0 1 -1