70624895 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 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 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 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 24 26 26 26 8 36 9 37 17 48 25 60 25 7 8 11 27 9 12 28 10 29 10 30 31 32 13 33 34 14 35 16 38 15 39 17 40 41 18 42 20 43 19 44 45 21 46 47 22 23 25 49 50 51 52 53 24 54 26 55 56 57 58 59 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 11 8 27 2 1 7 6 12 9 28 2 1 8 1 10 6 29 2 1 9 2 7 10 30 1 1 17 3 15 20 43 3 1 12 7 35 14 39 15 2 1 13 11 38 16 18 42 1 1 20 17 22 23 54 24 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 7.482 10.3299 11.1679 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 4.9076 3.9565 10.3018 3.7486 9.4358 11.1679 11.1679 2.7976 12.0339 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 9.2238 8.8252 4.6548 10.3018 5.5272 4.9939 3.3369 3.8702 11.7048 4.3682 3.8349 9.7458 8.8989 9.1258 11.7048 10.9558 10.5573 12.3439 12.5708 11.7239 2 -3.8907 -1.8216 0.9571 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 -1.2036 -0.8946 2.4571 0.0836 2.9571 2.9571 3.9571 0.3926 4.4571 -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 1.5397 0.8495 -2.5966 0.8371 -1.182 -0.5896 -0.9162 -1.5086 1.2671 0.1052 0.6975 3.4941 3.2671 2.4202 2.6471 4.5397 3.8495 3.9202 4.7671 4.9941 1.5623 6 5 6 6 3 6 7 8 9 17 11 12 1 2 3 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 509 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000180000000000000000000000000000000001A00000800000D14A08002020800000200880220D2080000000020000008080100000800141200010000500005C000081003C8C0A00E8000000000000000000000000000000084000C000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,5E)-4-hydroxy-5-methyl-octa-1,5-dienyl]cyclopentyl]hept-5-enoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,5E)-4-hydroxy-5-methylocta-1,5-dienyl]cyclopentyl]-5-heptenoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (<I>Z</I>)-7-[(1<I>R</I>,2<I>R</I>,3<I>R</I>,5<I>S</I>)-3,5-dihydroxy-2-[(1<I>E</I>,5<I>E</I>)-4-hydroxy-5-methylocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,5E)-4-hydroxy-5-methylocta-1,5-dienyl]cyclopentyl]hept-5-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,2R,3R,5S)-2-[(1E,5E)-5-methyl-4-oxidanyl-octa-1,5-dienyl]-3,5-bis(oxidanyl)cyclopentyl]hept-5-enoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,5E)-4-hydroxy-5-methyl-octa-1,5-dienyl]cyclopentyl]hept-5-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H34O5/c1-3-9-15(2)18(22)12-8-11-17-16(19(23)14-20(17)24)10-6-4-5-7-13-21(25)26/h4,6,8-9,11,16-20,22-24H,3,5,7,10,12-14H2,1-2H3,(H,25,26)/b6-4-,11-8+,15-9+/t16-,17-,18?,19+,20-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VJBUJYHDHTZYHO-SAXGNKDZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.24062418 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H34O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCC=C(C)C(CC=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC/C=C(\C)/C(C/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 3.4.6.11 Cactvs xemistry.com 2019.06.18 98 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.24062418 26 5 4 1 3 3 0 0 1 -1