70628062 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 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 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 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 9 38 10 39 15 51 18 24 27 63 27 8 9 12 28 10 13 29 11 30 11 31 32 33 17 34 35 14 36 15 37 16 40 18 19 20 21 41 42 43 44 45 46 47 48 49 22 50 23 52 53 25 54 55 26 56 57 27 58 59 60 61 62 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 2 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 7 8 12 9 28 2 1 8 7 13 10 29 2 1 9 1 11 7 30 2 1 10 2 8 11 31 1 1 15 3 14 16 40 3 1 13 8 36 14 37 15 2 1 17 12 41 21 22 50 1 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 7.482 10.3299 8.5698 11.1679 2.5896 2.0544 7.7608 8.5698 8.0698 9.3788 9.0698 6.8097 8.5698 9.4358 9.4358 10.3018 6.0666 11.1679 9.8018 10.8018 5.1155 4.9076 3.9565 12.0339 3.7486 12.0339 2.7976 7.3224 9.1222 8.3512 9.4758 9.005 9.6762 7.1008 6.3211 8.0328 9.9727 7.7342 10.7906 8.8989 6.1955 11.3799 11.7784 10.3388 9.4918 9.2649 10.2649 11.1118 11.3388 4.6548 8.5698 5.5272 4.9939 3.3369 3.8702 12.2459 12.6445 4.3682 3.8349 12.6539 12.0339 11.4139 2 -3.8907 -1.8216 1.4571 2.9571 1.3707 -0.2766 -2.1307 -1.5429 -3.0817 -2.1307 -3.0817 -1.8216 -0.5429 -0.0429 0.9571 1.4571 -2.4908 1.9571 2.3232 0.5911 -2.1818 -1.2036 -0.8946 3.4571 0.0836 4.4571 0.3926 -2.5691 -1.2614 -3.6341 -1.5183 -3.6983 -3.2106 -1.2742 -1.4399 -0.2329 -0.3529 -4.4571 -2.2365 0.6471 -3.0972 1.3745 2.0648 2.6332 2.8601 2.0132 0.2811 0.0542 0.9011 -2.5966 2.0771 -1.182 -0.5896 -0.9162 -1.5086 2.8745 3.5648 0.1052 0.6975 4.4571 5.0771 4.4571 1.5623 6 5 6 6 3 7 8 9 10 15 12 13 1 2 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 499 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783800000000000000000000000000000180000000000000000000000000000000001A00000800000F14A08002020800000600880020D2080000000020000008080100000800141200010002500005C000081003C8C0A00F8000000000000000000000000000000084000C000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-ethoxy-3-hydroxy-4,4-dimethyl-pent-1-enyl]-3,5-dihydroxy-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)-2-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-3,5-dihydroxycyclopentyl]-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>)-2-[(<I>E</I>)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-ethoxy-3-hydroxy-4,4-dimethylpent-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (Z)-7-[(1R,2R,3R,5S)-2-[(E)-5-ethoxy-4,4-dimethyl-3-oxidanyl-pent-1-enyl]-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)-2-[(E)-5-ethoxy-3-hydroxy-4,4-dimethyl-pent-1-enyl]-3,5-dihydroxy-cyclopentyl]hept-5-enoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H36O6/c1-4-27-14-21(2,3)19(24)12-11-16-15(17(22)13-18(16)23)9-7-5-6-8-10-20(25)26/h5,7,11-12,15-19,22-24H,4,6,8-10,13-14H2,1-3H3,(H,25,26)/b7-5-,12-11+/t15-,16-,17+,18-,19?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZZMLVEMNWGEPQG-QXQONEJKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.25118886 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H36O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOCC(C)(C)C(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOCC(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 2019.06.18 107 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 384.25118886 27 5 4 1 2 2 0 0 1 -1