5282237 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 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 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 12 12 12 12 13 13 14 14 15 15 15 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 26 26 28 28 28 8 51 11 14 58 27 28 27 7 8 13 29 10 11 30 9 31 11 32 33 15 34 35 14 17 19 20 16 36 16 37 18 38 39 40 21 41 42 22 49 50 43 44 45 46 47 48 23 52 53 25 54 55 24 56 57 59 60 61 26 62 27 63 64 65 66 1 1 2 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 6 7 13 8 29 2 1 7 6 10 11 30 1 1 8 1 6 9 31 1 1 14 3 12 16 37 1 1 13 6 36 16 40 14 2 1 25 22 62 26 63 27 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 12.297 9.4491 10.5369 2.9511 3.4863 10.5369 9.7279 11.3459 11.0369 8.7768 10.0369 12.2689 10.5369 11.4029 8.0337 11.4029 13.135 7.0826 11.7689 12.7689 13.135 6.3395 14.001 14.001 5.3884 4.6453 3.6942 2 9.9844 9.6309 11.4429 10.9721 11.6433 9.0679 8.2882 9.9999 11.4029 7.7426 8.5222 11.9398 13.347 13.7455 12.3059 11.4589 11.232 12.232 13.0789 13.3059 7.3737 6.594 12.7577 12.9229 12.5244 6.0484 6.828 14.213 14.6116 10.5369 14.621 14.001 13.381 5.2595 4.7742 2.1916 1.4103 1.8084 -2.1048 -4.1739 1.1739 -3.8543 -2.207 -1.8261 -2.4139 -2.4139 -3.3649 -2.1048 -3.3649 1.1739 -0.8261 0.6739 -2.774 -0.3261 1.6739 -2.465 2.04 0.3079 2.6739 -3.1341 3.1739 4.1739 -2.8251 -3.4942 -3.1852 -3.5453 -1.5446 -1.8015 -1.8015 -3.9815 -3.4938 -1.5574 -1.7231 -0.5161 1.2939 -3.3214 -3.1557 -0.6361 1.0913 1.7816 2.35 2.5769 1.73 -0.0021 -0.229 0.6179 -1.9175 -2.0832 -2.5197 3.2565 2.5663 -3.6815 -3.5158 2.5913 3.2816 1.7939 4.1739 4.7939 4.1739 -2.2186 -4.1006 -2.9556 -3.3537 -4.135 5 6 6 5 6 7 8 14 13 10 1 3 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 549 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F0783800000000000000000000000000000180000000000000000000000000000000001A00000800000F14A080020208000006008800A0D2080000000020000008080100004800141600210000500004E0000831838AC8E08F8000000000000000000000000000000080000C000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyl-oct-1-enyl]-5-oxo-cyclopentyl]hept-2-enoate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]-2-heptenoic acid methyl ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]-5-oxocyclopentyl]hept-2-enoate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 methyl (E)-7-[(1R,2R,3R)-2-[(E,3R)-4,4-dimethyl-3-oxidanyl-oct-1-enyl]-3-oxidanyl-5-oxidanylidene-cyclopentyl]hept-2-enoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (E)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyl-oct-1-enyl]-5-keto-cyclopentyl]hept-2-enoic acid methyl ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C23H38O5/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h10,12-14,17-18,20-21,25-26H,5-9,11,15-16H2,1-4H3/b12-10+,14-13+/t17-,18-,20-,21-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 KYBOHGVERHWSSV-VNIVIJDLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 4.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 394.271924 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C23H38O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 394.54482 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC(C)(C)C(C=CC1C(CC(=O)C1CCCCC=CC(=O)OC)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCC(C)(C)[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCC/C=C/C(=O)OC)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 83.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 394.271924 28 4 4 0 2 2 0 0 1 3