70630807 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 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 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 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 24 24 24 26 26 27 27 27 8 39 9 42 18 57 25 27 25 7 8 11 28 9 12 29 10 30 10 31 32 33 13 34 35 15 36 14 37 38 16 40 41 17 43 19 44 45 18 46 47 20 21 22 48 49 23 50 51 26 52 25 53 54 24 55 56 58 59 60 61 62 63 64 65 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 11 8 28 2 1 7 6 12 9 29 2 1 8 1 6 10 30 1 1 9 2 7 10 31 1 1 18 3 17 20 21 3 1 12 7 36 15 17 43 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 62 63 64 65 9.4491 12.297 11.7689 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 12.2689 5.3884 13.135 12.7689 4.6453 13.135 14.001 3.6942 13.7689 2 9.6309 9.9844 9.4245 11.7843 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 11.1909 10.7923 5.6795 4.8998 13.347 13.7455 12.4589 4.3542 5.1338 12.9229 12.5244 11.1489 14.311 14.5379 13.691 14.0789 14.0789 2.1916 1.4103 1.8084 -3.3907 -1.3216 2.8232 -3.0711 -1.4238 -1.6307 -1.0429 -2.5817 -1.6307 -2.5817 -1.3216 -0.0429 -1.9908 -1.6818 0.4571 -2.3509 1.4571 1.9571 -2.0419 2.4571 1.0911 -2.711 3.4571 3.9571 -2.402 1.0911 -2.7621 -1.0183 -0.7614 -2.4847 -2.0691 -3.1983 -2.7106 -0.7742 -0.9399 0.2671 -2.5382 -2.3725 -3.9571 -1.1343 -1.3 -1.7365 0.1471 -2.8983 -2.7326 2.0397 1.3495 -1.4944 -1.6602 1.8745 2.5648 0.5542 -3.2584 -3.0927 4.0397 3.3495 2.8232 3.4202 4.2671 4.4941 0.5542 1.628 -2.1724 -2.5705 -3.3518 6 5 5 6 1 3 6 7 8 9 12 18 11 12 1 2 15 3 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 475 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 00000371F0783800000000000000000000000000000180000000000000000000000000000000001A00000800000D54A08002020800000600880020D2080000000020000008080100000800141200010000400005C000081003C8C8E08E8000000000000000000000000000000084000C000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-(4-hydroxy-4-vinyl-hept-1-enyl)cyclopentyl]heptanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[(1R,2R,3R,5R)-2-(4-ethenyl-4-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>R</I>)-2-(4-ethenyl-4-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,5R)-2-(4-ethenyl-4-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,5R)-2-(4-ethenyl-4-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,5R)-3,5-dihydroxy-2-(4-hydroxy-4-propyl-hexa-1,5-dienyl)cyclopentyl]enanthic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H38O5/c1-4-14-22(26,5-2)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h5,10,12,17-20,23-24,26H,2,4,6-9,11,13-16H2,1,3H3/t17-,18-,19-,20-,22?/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VCZNTEUFECGYAN-JKXXWOPSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.27192431 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H38O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 382.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(CC=CC1C(CC(C1CCCCCCC(=O)OC)O)O)(C=C)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC(CC=C[C@H]1[C@@H](C[C@H]([C@@H]1CCCCCCC(=O)OC)O)O)(C=C)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 2021.05.07 382.27192431 27 5 4 1 1 0 1 0 1 -1