5281239 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 21 21 22 22 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 29 29 29 30 30 30 31 31 31 32 32 33 34 34 34 35 35 36 37 37 38 38 38 39 39 40 40 41 41 41 42 42 43 43 44 44 45 45 46 46 47 48 48 48 7 8 12 65 17 26 36 24 86 36 8 9 13 10 14 11 15 16 12 49 50 12 51 52 53 17 54 55 56 57 58 59 60 61 62 63 64 18 19 20 66 67 68 21 69 23 70 25 28 29 30 32 71 27 28 31 26 72 73 27 74 75 76 33 79 80 81 77 78 82 83 84 85 34 35 37 87 88 89 40 90 38 39 91 92 93 94 41 42 43 95 96 97 98 44 99 45 100 46 101 47 102 47 103 48 104 105 106 1 1 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 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 7 1 9 8 13 2 1 8 1 7 10 14 1 1 12 2 11 10 53 2 1 24 5 28 27 31 2 1 26 4 25 27 74 1 1 18 17 19 20 69 21 2 1 21 20 70 23 71 32 2 1 32 23 34 35 90 40 2 1 39 37 41 42 99 44 2 1 40 35 95 43 100 45 2 1 44 42 101 46 103 47 2 1 45 43 102 47 48 46 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 6.0016 2.5369 7.135 22.635 20.135 22.635 5.135 5.135 4.269 4.269 3.403 3.403 5.635 5.135 3.769 4.769 6.635 7.135 6.635 8.135 8.635 20.135 9.635 20.135 21.135 21.635 21.135 19.635 20.135 19.269 19.269 10.135 18.635 9.635 11.135 23.135 17.635 24.135 17.135 11.635 17.635 16.135 12.635 15.635 13.135 14.635 14.135 14.635 3.8705 4.6675 3.1909 2.7924 3.403 5.7427 5.0524 4.515 5.135 5.755 4.3059 3.459 3.232 5.3059 5.079 4.232 2 7.172 6.325 6.0981 8.445 8.325 9.945 21.7176 21.0273 21.945 21.0273 21.7176 19.579 18.732 20.755 20.135 19.515 18.959 18.959 18.732 19.579 20.6719 10.1719 9.325 9.0981 11.445 17.325 24.135 24.755 24.135 11.325 17.0981 17.945 18.1719 15.825 12.945 15.945 12.825 14.325 14.0981 14.945 15.1719 -4.3301 -5.3301 -3.8301 3.9641 2.0981 5.6962 -3.8301 -4.8301 -3.3301 -5.3301 -3.8301 -4.8301 -2.9641 -5.8301 -2.4641 -2.4641 -2.9641 -2.0981 -1.232 -2.0981 -1.232 4.8301 -1.232 3.0981 4.8301 3.9641 3.0981 3.9641 5.8301 5.3301 2.5981 -0.366 3.9641 0.5 -0.366 4.8301 3.9641 4.8301 3.0981 0.5 2.232 3.0981 0.5 2.232 1.366 2.232 1.366 0.5 -5.8051 -5.8051 -3.2475 -3.9378 -5.4501 -2.3535 -2.752 -5.8301 -6.4501 -5.8301 -2.1541 -1.9272 -2.7741 -2.7741 -1.9272 -2.1541 -5.0201 -0.9221 -0.6951 -1.542 -2.635 -0.6951 -1.769 5.0422 5.4407 3.4272 2.4875 2.886 5.8671 5.6401 5.8301 6.4501 5.8301 4.7932 3.135 2.2881 2.0611 1.7881 0.81 1.0369 0.19 -0.903 4.501 4.2101 4.8301 5.4501 1.0369 1.922 1.6951 2.542 3.635 -0.0369 1.6951 1.903 2.769 0.19 -0.0369 0.81 5 5 5 5 6 7 8 12 24 26 13 14 2 5 4 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 1530 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 6 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07C3800000000000000000000001200000000000000306000000480000000000000001A00000800000E54A080020208000006008802A0D2080000000020000008080100004808141600010002400005A000089183CAE8FC8F80000000000000004200061000300000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyl-17-oxo-octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethyl-cyclohexyl] acetate IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] ester IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 [(1S,5R)-3,3,5-trimethyl-5-oxidanyl-4-[(3E,5E,7E,9E,11E,13E,15E)-3,7,12,16-tetramethyl-17-oxidanylidene-18-[(1R,3S,6S)-1,5,5-trimethyl-3-oxidanyl-7-oxabicyclo[4.1.0]heptan-6-yl]octadeca-1,3,5,7,9,11,13,15-octaenylidene]cyclohexyl] ethanoate IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 acetic acid [(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-17-keto-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethyl-cyclohexyl] ester InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34-,35-,40+,41+,42-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SJWWTRQNNRNTPU-ABBNZJFMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 8.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 658.42334 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C42H58O6 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 658.90632 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=CC=CC=C(C)C=CC=C(C)C(=O)CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=C=C3C(CC(CC3(C)O)OC(=O)C)(C)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 96.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 658.42334 48 5 5 0 7 7 0 0 1 2