5281246 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 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 2 3 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 16 17 17 17 18 18 18 19 19 20 20 20 21 22 22 22 23 23 23 24 24 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 31 32 32 33 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 41 41 41 2 9 4 5 10 4 6 11 12 8 7 42 43 7 44 45 46 47 9 48 13 49 50 51 52 53 54 55 56 57 58 14 15 59 60 61 24 62 17 19 22 23 18 63 64 20 65 66 21 25 21 67 68 26 69 70 71 72 73 74 27 75 28 76 77 78 79 29 80 30 81 31 32 33 34 82 83 84 35 85 86 87 88 36 89 37 90 38 91 40 93 39 92 40 41 94 95 96 97 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 2 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 2 1 2 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 2 1 1 1 1 1 2 1 4 5 10 3 1 9 1 8 13 49 3 1 13 9 14 15 62 24 2 1 24 15 75 27 80 29 2 1 25 19 76 28 81 30 2 1 29 27 31 32 85 35 2 1 30 28 33 34 89 36 2 1 35 32 90 37 93 40 2 1 36 34 91 38 92 39 2 1 39 38 41 40 94 37 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 4.6783 3.732 2.866 3.732 2.866 2 2 4.6783 5.2619 3.732 2.366 3.366 6.2619 6.7619 6.7619 18.7619 19.7619 20.2619 18.2619 19.7619 18.7619 18.7619 17.8959 7.7619 17.2619 18.2619 8.2619 16.7619 9.2619 15.7619 9.7619 9.7619 15.2619 15.2619 10.7619 14.2619 11.2619 13.7619 12.7619 12.2619 12.2619 2.4675 3.2646 1.788 1.3894 1.3894 1.788 4.8709 5.5436 3.112 3.732 4.352 2.903 2.056 1.8291 3.903 3.676 2.8291 6.2249 7.0719 7.2988 6.4519 19.6542 20.3445 20.7368 20.7368 20.3445 19.6542 18.1419 18.7619 19.3819 17.5859 17.3589 18.2059 8.0719 16.9519 18.7988 17.9519 17.7249 7.9519 17.0719 9.2249 10.0719 10.2988 9.4519 15.7988 14.9519 14.7249 15.5719 11.0719 13.9519 14.0719 10.9519 12.5719 12.7988 11.9519 11.7249 -4.3849 -4.0801 -2.5801 -3.0801 -4.5801 -3.0801 -4.0801 -2.7754 -3.5801 -5.0801 -1.7141 -1.7141 -3.5801 -4.4462 -2.7141 2.482 2.482 3.3481 3.3481 4.2141 4.2141 1.482 1.982 -2.7141 3.3481 5.0801 -1.8481 2.482 -1.8481 2.482 -2.7141 -0.9821 3.3481 1.616 -0.9821 1.616 -0.116 0.75 0.75 -0.116 1.616 -5.0551 -5.0551 -2.4975 -3.1878 -3.9725 -4.6627 -2.1861 -4.1324 -5.0801 -5.7001 -5.0801 -1.4041 -1.1772 -2.0241 -2.0241 -1.1772 -1.4041 -4.7562 -4.9831 -4.1362 -2.1772 1.8715 2.27 2.9496 3.7466 4.4262 4.8247 1.482 0.8621 1.482 2.519 1.672 1.4451 -3.251 3.885 5.3901 5.6171 4.7701 -1.3111 1.9451 -3.0241 -3.251 -2.4041 -0.4451 3.6581 3.885 3.0381 1.0791 -1.519 2.153 0.2131 0.4209 -0.653 1.926 2.153 1.306 3 3 2 9 10 13 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C2000000000000000000000000000000100000000304000000000000040000000001A00000000000E54A0800202000000040080022042000000000020000008080000000808040200210002100004800008A00380C0D00F00000000000000000000060000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,4,7a-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-1,5,10,14-tetramethyl-16-(2,6,6-trimethylcyclohexen-1-yl)hexadeca-1,3,5,7,9,11,13,15-octaenyl]-2,5,6,7-tetrahydrobenzofuran IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethyl-1-cyclohexenyl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydrobenzofuran IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,4,7<I>a</I>-trimethyl-2-[(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>,10<I>E</I>,12<I>E</I>,14<I>E</I>,16<I>E</I>)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,4,7a-trimethyl-2-[(2E,4E,6E,8E,10E,12E,14E,16E)-6,11,15-trimethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-2,5,6,7-tetrahydro-1-benzofuran IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4,4,7a-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E)-1,5,10,14-tetramethyl-16-(2,6,6-trimethylcyclohexen-1-yl)hexadeca-1,3,5,7,9,11,13,15-octaenyl]-2,5,6,7-tetrahydrobenzofuran InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GFPJSSAOISEBQL-FZKBJVJCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 12.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 552.433116406 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C40H56O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 552.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C2C=C3C(CCCC3(O2)C)(C)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C2C=C3C(CCCC3(O2)C)(C)C)/C)/C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 552.433116406 41 2 0 2 8 8 0 0 1 -1