16758013 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 8 8 8 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 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 5 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 18 19 19 19 20 20 20 21 21 21 22 23 23 24 25 25 26 26 27 28 28 29 30 31 31 31 32 32 32 33 33 33 34 34 36 37 37 38 38 38 39 39 39 40 40 41 41 41 42 43 43 43 44 44 44 45 45 45 46 46 47 47 48 48 48 49 49 49 12 13 10 23 17 22 27 32 29 42 35 79 35 42 11 12 16 13 14 50 17 19 20 21 15 51 52 17 18 53 18 22 54 25 55 56 57 58 59 60 61 62 24 24 26 27 28 63 29 31 30 33 35 30 34 37 64 65 36 38 39 66 67 68 36 69 70 40 71 41 72 73 74 75 76 43 44 46 77 78 45 80 81 82 83 84 85 86 87 88 47 89 48 49 90 91 92 93 94 95 1 1 1 1 2 2 1 1 1 1 1 1 2 2 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 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 10 2 11 12 16 1 1 11 10 13 14 50 3 1 12 1 10 17 19 3 1 15 14 17 18 53 3 1 32 5 36 38 39 3 1 25 19 63 28 33 35 1 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 10.0063 7.8327 10.9547 7.8327 6.3633 4.6772 12.6943 11.0181 3.8112 8.5958 9.3796 9.3589 9.2426 10.8679 10.1221 8.5958 10.1221 9.3589 10.2622 9.4048 8.3542 7.8327 7.0695 7.0695 10.5142 6.3064 6.3064 11.4783 5.5432 5.5432 6.3064 5.4877 12.1904 4.6259 11.7302 4.5974 5.4404 4.9997 5.9996 5.4404 3.9998 3.8112 4.5743 6.3064 2.9452 3.5118 2.512 2.024 2 9.8893 11.4072 11.1681 10.5598 9.3589 10.3919 10.8821 10.0166 9.5053 8.793 8.6389 7.8034 8.0696 10.0727 6.917 6.5184 11.7551 12.6319 12.6257 4.1023 4.0562 4.9034 4.9005 5.5852 5.467 6.317 6.5322 4.099 3.4143 12.8505 4.8843 4.0374 4.2643 6.6164 6.8433 5.9964 3.2552 2.4082 2.6352 3.8293 1.4828 1.7215 2.5652 2.5326 1.6826 1.4674 2.2571 1.2389 0.2444 -1.5235 -1.5499 1.2983 4.1347 4.5711 -0.2017 0.7983 2.0026 1.2389 3.0062 1.1997 -0.0829 -0.0829 0.7983 -0.5235 1.6679 3.9929 3.4653 -0.5235 0.7983 -0.0829 2.6356 1.2389 -0.5235 2.9013 0.7983 -0.0829 2.2389 -2.0884 2.1992 -0.5468 3.869 -1.5744 2.7389 -2.9612 -2.9474 3.7389 -2.9751 0.7983 4.2388 4.2389 1.2983 -3.848 -3.8618 -4.7347 -3.0028 2.3557 0.8938 1.7422 -0.522 -1.1435 1.0616 1.6542 3.8924 4.6047 4.0935 4.0161 3.75 2.9145 3.0709 2.1312 2.8215 1.7577 1.7639 2.6407 -0.2148 -1.8769 2.4289 -3.5732 -3.1652 -3.2648 -3.48 -2.63 -2.3631 -2.7711 4.7347 4.7758 4.5488 3.7019 3.7019 4.5489 4.7758 1.8352 1.6083 0.7613 -4.3806 -4.4322 -5.2759 -5.0372 -2.6854 -2.4702 -3.3202 5 3 3 3 8 8 8 8 8 8 3 10 11 12 15 23 23 24 26 27 29 32 2 14 19 14 24 26 27 29 30 30 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1600 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3C00000000000000000000000000000120000000346081020480000000910000001A00000800000D44809800020E800006008802A0D208020208002420000888014408C80D273684351E827B60A5E0150AB9878AEEFCEEA000020800080000C000061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-[(2R)-6-acetoxy-10,21,21-trimethyl-5-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-14,18-dioxo-3,11,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.07,12]docosa-4(13),5,7(12),8,15-pentaen-19-yl]-2-methyl-but-2-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-[(2R)-6-acetyloxy-10,21,21-trimethyl-5-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-14,18-dioxo-3,11,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.07,12]docosa-4(13),5,7(12),8,15-pentaen-19-yl]-2-methyl-2-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-4-[(2<I>R</I>)-6-acetyloxy-10,21,21-trimethyl-5-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-14,18-dioxo-3,11,20-trioxahexacyclo[15.4.1.0<SUP>2,15</SUP>.0<SUP>2,19</SUP>.0<SUP>4,13</SUP>.0<SUP>7,12</SUP>]docosa-4(13),5,7(12),8,15-pentaen-19-yl]-2-methylbut-2-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-[(2R)-6-acetyloxy-10,21,21-trimethyl-5-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-14,18-dioxo-3,11,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.07,12]docosa-4(13),5,7(12),8,15-pentaen-19-yl]-2-methylbut-2-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-[(2R)-6-acetyloxy-10,21,21-trimethyl-5-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-14,18-bis(oxidanylidene)-3,11,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.07,12]docosa-4(13),5,7(12),8,15-pentaen-19-yl]-2-methyl-but-2-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-[(2R)-6-acetoxy-14,18-diketo-10,21,21-trimethyl-5-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3,11,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.07,12]docosa-4(13),5,7(12),8,15-pentaen-19-yl]-2-methyl-but-2-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(46-24(6)41)26(13-12-22(3)4)34-30(33(27)47-38)31(42)28-19-25-20-29-37(7,8)49-39(35(25)43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,20H2,1-9H3,(H,44,45)/b23-14+/t25?,29?,38?,39?,40-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RIFZOYVQOFHOCS-WIKVJIRTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 670.31418304 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H46O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 670.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CCCC1(C=CC2=C(O1)C3=C(C(=C2OC(=O)C)CC=C(C)C)OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C(=O)O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=CCCC1(C=CC2=C(O1)C3=C(C(=C2OC(=O)C)CC=C(C)C)O[C@]45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)C/C=C(\C)/C(=O)O)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 125 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 670.31418304 49 5 1 4 1 1 0 0 1 -1