448438 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 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 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 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 39 40 40 40 41 41 42 42 43 43 44 5 7 6 8 15 75 16 76 7 9 19 8 10 20 11 17 12 18 13 21 22 14 23 24 15 45 46 16 47 48 15 49 50 16 51 52 53 54 55 56 57 58 59 60 25 61 26 62 63 64 65 66 67 68 69 70 71 72 73 74 27 77 28 78 29 31 30 32 79 80 81 82 83 84 33 85 34 86 35 87 36 88 37 89 38 90 39 41 40 42 91 92 93 94 95 96 43 97 44 98 44 99 100 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 1 2 1 1 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 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 5 1 9 7 19 2 1 6 2 10 8 20 2 1 7 1 5 11 17 1 1 8 2 6 12 18 1 1 15 3 13 11 53 2 1 16 4 14 12 54 2 1 19 5 61 25 77 27 2 1 20 6 62 26 78 28 2 1 27 25 29 31 85 33 2 1 28 26 30 32 86 34 2 1 33 31 87 35 89 37 2 1 34 32 88 36 90 38 2 1 37 35 39 41 97 43 2 1 38 36 40 42 98 44 2 1 43 41 99 44 100 42 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 5.4646 18.0976 2 21.5981 4.5981 18.5981 4.5981 19.0981 3.732 19.0981 3.732 20.0981 2.866 20.0981 2.866 20.5981 4.5981 19.5981 5.0981 18.0981 2.866 3.732 19.5982 18.9244 6.0981 17.0981 6.5981 16.5981 6.0981 17.0981 7.5981 15.5981 8.0981 15.0981 9.0981 14.0981 9.5981 13.5981 9.0981 14.0981 10.5981 12.5981 11.0981 12.0981 3.3335 4.1306 20.6807 19.9904 2.654 2.2554 19.9904 20.6807 2.866 20.9081 3.9781 4.5981 5.2181 20.135 19.9081 19.0611 4.7881 18.2057 3.176 2.3291 2.556 4.352 3.732 3.112 19.0613 19.9082 20.1351 18.3138 18.8168 19.535 2 21.9081 6.4081 16.7881 6.635 5.7881 5.5611 16.5611 17.4081 17.635 7.9081 15.2881 7.7881 15.4081 9.4081 13.7881 9.635 8.7881 8.5611 13.5611 14.4081 14.635 10.9081 12.2881 10.7881 12.4081 -4.6362 5.3904 -5.6362 4.5241 -4.1362 4.5241 -5.1362 5.3901 -3.6362 3.6581 -5.6362 5.3901 -4.1362 3.6581 -5.1362 4.5241 -6.1362 6.2562 -3.2701 3.6581 -3.1362 -2.6362 2.7921 2.6733 -3.2701 3.6581 -2.4041 2.792 -1.5381 1.926 -2.4041 2.792 -1.5381 1.926 -1.5381 1.926 -0.6721 1.06 0.194 0.194 -0.6721 1.06 0.194 0.194 -6.1111 -6.1111 5.6022 6.0007 -3.5535 -4.2438 3.0475 3.446 -5.7562 5.061 -6.1362 -6.7562 -6.1362 5.9462 6.7931 6.5662 -2.7332 3.0475 -2.5992 -2.8262 -3.6731 -2.6362 -2.0162 -2.6362 2.482 2.2552 3.1022 2.7809 2.0627 2.5656 -6.2562 5.061 -3.8071 4.195 -1.2281 -1.0011 -1.8481 1.616 1.3891 2.236 -2.941 3.329 -1.0011 1.3891 -2.075 2.463 0.504 0.7309 -0.116 -0.116 -0.343 0.504 -1.209 1.5969 0.7309 -0.343 5 5 5 5 5 5 5 6 7 8 15 16 19 20 17 18 3 4 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 1270 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07C3800000000000000000000001224000000000000306000000489000000000000001A00000800000E54A0800202000000060080022042000000000020000008080000000808140200210002500005C00008A003C0E0F40F80000000000000004200061000300000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (1R,3S,6S)-1,5,5-trimethyl-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R,3S,6S)-1,5,5-trimethyl-3-oxidanyl-7-oxabicyclo[4.1.0]heptan-6-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-7-oxabicyclo[4.1.0]heptan-3-ol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,3S,6S)-3-hydroxy-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-6-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 SZCBXWMUOPQSOX-WVJDLNGLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 9.8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 600.41786 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C40H56O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 600.87024 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(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@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)O)C)\C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 65.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 600.41786 44 6 6 0 9 9 0 0 1 1