60210727 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 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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 38 39 39 39 40 40 41 41 42 42 43 43 4 6 5 7 42 43 6 8 18 7 9 19 10 16 11 17 12 20 21 13 22 23 14 44 45 15 46 47 14 48 49 15 50 51 52 53 54 55 56 57 58 59 60 61 24 62 25 63 64 65 66 67 68 69 70 71 72 73 74 75 26 76 27 77 28 30 29 31 78 79 80 81 82 83 32 84 33 85 34 86 35 87 36 88 37 89 38 40 39 41 90 91 92 93 94 95 42 96 43 97 98 99 100 101 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 1 1 1 1 4 1 6 8 18 3 1 5 2 7 9 19 3 1 6 1 4 10 16 3 1 7 2 5 11 17 3 1 18 4 62 24 76 26 2 1 19 5 63 25 77 27 2 1 26 24 28 30 84 32 2 1 27 25 29 31 85 33 2 1 32 30 86 34 88 36 2 1 33 31 87 35 89 37 2 1 36 34 38 40 96 42 2 1 37 35 39 41 97 43 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 19.4644 4.5986 11.2321 18.5981 3.732 19.4641 3.732 17.732 2.866 19.4641 2.866 17.732 2 18.5981 2 20.3301 3.732 17.732 4.232 16.8661 16.7472 2 2.866 17.232 5.232 16.232 5.732 15.7321 5.232 15.7321 6.732 14.7321 7.232 14.2321 8.232 13.2321 8.732 12.7321 8.232 12.7321 9.732 11.7321 10.2321 20.0747 19.6762 2.4675 3.2646 17.52 17.1215 1.788 1.3894 18.9966 18.1995 1.3894 1.788 20.6401 20.8671 20.0201 3.112 3.732 4.352 17.2571 3.922 17.1761 16.3292 16.556 16.6396 16.1366 16.8548 2.31 1.4631 1.69 3.486 2.866 2.246 17.5421 5.542 16.269 15.4221 15.1951 5.769 4.922 4.6951 16.0421 7.042 14.4221 6.922 14.5421 8.542 13.269 12.4221 12.1951 8.769 7.922 7.6951 13.0421 10.0421 11.8397 11.1494 10.3397 9.6494 4.0797 -5.0801 -0.25 4.5801 -4.5801 5.0801 -5.5801 5.0801 -4.0801 6.0801 -6.0801 6.0801 -4.5801 6.5801 -5.5801 5.5801 -6.5801 4.0801 -3.7141 5.5802 4.9066 -3.5801 -3.0801 3.2141 -3.7141 3.2141 -2.8481 4.0801 -1.982 2.3481 -2.8481 2.3481 -1.982 1.482 -1.982 1.482 -1.116 2.3481 -0.25 0.616 -1.116 0.616 -0.25 5.9725 6.6627 -6.5551 -6.5551 6.6627 5.9725 -3.9975 -4.6878 7.0551 7.0551 -5.4725 -6.1627 5.0432 5.8901 6.1171 -6.5801 -7.2001 -6.5801 4.4787 -3.1772 6.1171 5.8903 5.0433 5.5171 4.7989 4.296 -3.0432 -3.2701 -4.1171 -3.0801 -2.4601 -3.0801 2.6772 -4.251 4.3901 4.6171 3.7701 -1.672 -1.4451 -2.292 1.8111 -3.385 2.885 -1.4451 0.9451 -2.519 2.6581 2.885 2.0381 0.06 0.2869 -0.56 0.0791 -1.653 1.2266 0.8281 0.3606 -0.0379 3 3 3 3 4 5 6 7 18 19 16 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1180 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3000000000000000000000001224000000000000306000000489000000000000001A00000000000E44A0800202000000040080022042000000000020000008080000000808040200210002100004C00008A00380C0F00F80000000000000000000060000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1<I>E</I>,3<I>E</I>,5<I>E</I>,7<I>E</I>)-9-[(2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethylnona-1,3,5,7-tetraenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(1E,3E,5E,7E)-9-[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)nona-2,4,6,8-tetraenoxy]-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptane InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H58O3/c1-31(19-27-39-35(5,6)23-13-25-37(39,9)42-39)15-11-17-33(3)21-29-41-30-22-34(4)18-12-16-32(2)20-28-40-36(7,8)24-14-26-38(40,10)43-40/h11-12,15-22,27-28H,13-14,23-26,29-30H2,1-10H3/b17-11+,18-12+,27-19+,28-20+,31-15+,32-16+,33-21+,34-22+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 USPNINRNZNTZPI-KSZOLTODSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 10.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 586.43859571 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H58O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 586.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CCOCC=C(C)C=CC=C(C)C=CC12C(CCCC1(O2)C)(C)C)C=CC=C(C)C=CC34C(CCCC3(O4)C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C/C(=C\COC/C=C(/C=C/C=C(/C=C/C12OC1(CCCC2(C)C)C)\C)\C)/C=C/C=C(/C=C/C34OC3(CCCC4(C)C)C)\C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 34.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 586.43859571 43 4 0 4 8 8 0 0 1 -1