9897910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 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 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 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 21 21 21 21 22 22 22 23 23 24 24 24 25 25 26 27 27 29 29 30 30 31 31 32 32 33 33 34 34 34 35 36 36 37 39 39 40 40 41 41 42 42 43 44 45 45 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 54 54 55 55 56 57 58 58 59 59 60 60 61 63 64 65 65 67 67 67 68 68 68 69 69 69 70 70 70 71 71 71 23 30 27 28 30 36 34 42 28 31 90 37 45 38 45 35 91 41 42 43 48 44 49 46 97 57 68 61 69 62 70 66 71 63 64 50 64 109 22 23 27 72 24 28 73 25 74 26 29 75 26 32 33 76 77 39 40 31 78 35 79 37 80 38 81 35 36 82 83 41 84 38 44 85 43 86 87 88 47 89 46 46 92 93 94 95 96 98 99 100 101 102 103 51 53 104 52 105 106 54 107 108 56 59 55 58 56 57 60 61 62 110 63 111 65 112 62 66 67 66 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 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 2 1 2 1 2 2 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 21 22 23 27 72 1 1 22 21 24 28 73 1 1 23 1 21 25 74 1 1 24 22 26 29 75 1 1 30 1 31 3 78 2 1 31 6 30 35 79 1 1 34 4 35 36 82 1 1 35 9 34 31 83 2 1 36 3 34 41 84 1 1 42 4 10 47 89 1 1 50 20 51 53 104 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 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 2.269 5.199 3.135 2.2529 6.5826 0.5369 1.4493 2.9012 0.5369 4.053 8.3312 6.5991 8.3312 4.3598 6.0433 7.8887 1.2758 1.6842 5.9862 4.4257 4.001 4.8671 3.135 4.8671 3.135 4.001 4.2102 5.6041 5.7331 2.269 1.403 2.225 4.0171 2.269 1.403 3.135 2.217 3.1191 5.7331 6.5991 4.045 3.151 7.4651 6.5991 1.8713 7.4651 3.1471 9.1972 5.7331 4.8596 5.8596 6.4831 4.2361 6.2606 5.3596 4.4586 5.2658 7.1301 3.3496 3.842 6.1218 7.0603 2.4677 4.989 2.8612 2.2507 4.5552 4.2736 6.8673 8.788 0.981 3.314 5.644 3.135 4.8671 4.2111 3.5938 1.732 0.866 1.6917 4.5576 3.0018 1.403 3.8678 5.1962 6.5991 4.2496 4.6567 2.6122 0 0.5369 1.2817 2 3.7671 3.1447 2.5271 8.3312 8.8872 9.7341 9.5072 5.4231 5.1962 6.0431 4.2435 6.4182 5.7216 7.0417 6.8696 3.8074 7.6856 3.3463 4.108 2.5907 5.1137 4.2861 3.9966 3.6559 4.2201 4.8912 6.5161 7.3782 7.2186 9.0592 9.3456 8.5168 0.3886 0.7983 1.5735 5.5369 6.6118 7.0369 9.5784 5.4978 6.5369 1.7936 0.9554 8.5369 9.5854 4.0369 1.0369 2.0369 15.9863 14.8195 15.7082 17.6675 19.4679 21.2903 20.5388 5.5369 5.0369 5.0369 4.0369 4.0369 3.5369 6.5088 5.704 3.5369 6.5369 7.0369 3.5301 2.4954 8.5369 8.0369 8.0369 2.4885 1.9677 2.5369 4.0369 8.5438 10.1062 3.5369 2.0369 0.8481 2.5369 11.1062 3.5369 0.5369 19.6378 19.6378 18.856 18.856 17.8811 17.4472 17.8811 16.4098 17.3076 19.2756 17.1184 15.8164 16.2683 18.8465 21.365 17.1223 17.89 22.266 14.9901 14.253 16.1456 16.7119 6.0374 4.6922 5.6569 3.4169 7.1288 6.5748 6.2269 7.3469 3.8463 2.1917 8.9676 8.6569 7.6063 2.2269 4.6569 7.9585 8.6452 10.4131 6.8469 9.1569 0.6563 0.2416 11.1086 11.7262 11.1038 1.4169 3 3.2269 4.0739 1.0739 0.2269 0 19.7072 19.9068 20.2423 18.587 19.3407 20.5851 17.5831 19.8956 16.5583 16.5645 22.535 22.8246 21.997 15.0436 14.3724 14.9366 13.7421 13.9018 14.7639 15.588 16.4167 16.7031 16.8946 16.1194 16.5291 6 5 5 6 8 8 8 8 8 5 6 8 8 5 5 6 8 8 8 6 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 21 22 23 24 25 25 26 29 29 30 31 32 33 34 35 36 37 39 40 42 43 44 50 53 53 54 54 55 56 57 58 59 60 61 63 65 72 73 1 29 26 32 33 39 40 1 6 37 38 82 9 84 38 44 43 47 46 46 20 56 59 55 58 57 60 61 62 63 65 62 66 66 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1710 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371F07E3E000000000000000000000000000001224000003468C1820608000048D15000001E00100800000D3CF19807320E82C006008802A1D218028208002020000088814E88C81D373286B11EA6702325D6158FB987DAF8FF8EA000010800184000C000061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>S</I>,5<I>a</I><I>R</I>,8<I>a</I><I>R</I>,9<I>R</I>)-5-[[(2<I>R</I>,4<I>a</I><I>R</I>,6<I>R</I>,7<I>R</I>,8<I>R</I>,8<I>a</I><I>S</I>)-7,8-dihydroxy-2-methyl-4,4<I>a</I>,6,7,8,8<I>a</I>-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5<I>a</I>,6,8<I>a</I>,9-tetrahydro-5<I>H</I>-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;<I>N</I>-[(7<I>S</I>)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5<I>H</I>-benzo[a]heptalen-7-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-2-methyl-7,8-bis(oxidanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(3,5-dimethoxy-4-oxidanyl-phenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one;N-[(7S)-1,2,3,10-tetramethoxy-9-oxidanylidene-6,7-dihydro-5H-benzo[a]heptalen-7-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5S,5aR,8aR,9R)-5-[[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-methyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-9-(4-hydroxy-3,5-dimethoxy-phenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[6,5-f][1,3]benzodioxol-8-one;N-[(7S)-9-keto-1,2,3,10-tetramethoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H32O13.C22H25NO6/c1-11-36-9-20-27(40-11)24(31)25(32)29(41-20)42-26-14-7-17-16(38-10-39-17)6-13(14)21(22-15(26)8-37-28(22)33)12-4-18(34-2)23(30)19(5-12)35-3;1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h4-7,11,15,20-22,24-27,29-32H,8-10H2,1-3H3;7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t11-,15+,20-,21-,22+,24-,25-,26-,27-,29+;16-/m10/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WUIJRXBLOPYAGO-DLFKXBJOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 987.35247859 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C51H57NO19 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 988.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O.CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1OC[C@@H]2[C@@H](O1)[C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O.CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 244 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 987.35247859 71 11 11 0 0 0 0 0 2 -1