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75 159 72 76 77 76 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 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 2 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 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 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 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 22 1 24 23 82 2 1 23 22 30 25 83 2 1 24 3 22 26 31 1 1 25 2 23 27 84 1 1 27 25 47 46 87 2 1 28 26 48 41 88 2 1 29 1 33 4 89 2 1 32 2 36 5 96 2 1 33 8 29 35 97 1 1 34 7 37 36 49 2 1 35 20 39 33 98 2 1 37 9 44 34 101 2 1 38 41 42 50 102 1 1 40 10 42 45 51 1 1 42 11 40 38 105 2 1 43 4 39 54 106 1 1 44 5 55 37 107 2 1 45 6 40 52 108 1 1 60 21 61 63 151 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 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4.8671 4.2471 1.9895 1.9895 2.8663 6.0622 3.135 1.732 5.9885 6.3871 8.3312 5.404 0.7924 1.1909 5.3346 1.403 8.3312 8.0021 7.1551 8.0021 7.7751 3.381 4.001 4.621 6.4282 6.6551 7.5021 5.4871 4.8671 4.2471 6.5334 5.6699 5.5177 8.7297 7.9326 2.5091 1.7498 1.3114 0.8469 0 0.2269 9.5072 9.7341 8.8872 4.538 9.7341 7.4568 6.8509 1.093 0.866 1.713 2.825 3.672 3.445 8.8872 9.7341 9.5072 6.9282 7.1551 8.0021 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 4.269 4.269 6.0279 4.269 4.269 7.269 1.403 2.269 2.269 9.7349 7.503 8.769 7.269 14.6355 13.4686 14.3573 16.3166 18.117 19.9394 1.269 19.1879 5.269 5.769 5.769 5.269 6.769 5.769 7.269 3.769 6.769 5.0619 3.769 2.769 2.269 2.269 2.769 2.769 8.769 2.769 8.769 8.269 8.269 3.769 3.769 8.269 6.769 5.269 6.269 1.403 9.769 9.5881 8.769 6.9937 4.269 4.269 0.769 0.769 8.269 0.5369 18.2869 18.2869 17.5051 17.5051 16.5302 16.0963 16.5302 15.0589 15.9567 17.9247 15.7675 14.4655 14.9174 17.4956 20.0141 15.7714 16.5391 20.9151 13.6392 12.9021 14.7947 15.361 4.959 6.079 4.959 7.3516 6.6613 6.079 7.269 4.389 6.769 7.389 6.769 5.5003 4.6235 4.6235 3.459 2.149 1.959 2.8766 2.1864 2.149 9.079 2.8766 2.1864 7.794 4.389 4.389 7.959 4.732 4.959 5.8059 6.269 5.649 6.269 1.713 0.866 1.093 9.769 10.389 9.769 9.9438 10.096 9.2325 9.2439 9.2439 7.1542 7.5926 6.8332 4.8059 4.579 3.732 3.732 4.579 4.8059 2.579 2.579 9.8954 7.9014 1.3059 0.459 0.232 0.232 0.459 1.3059 7.732 7.959 8.8059 0.8469 0 0.2269 18.3563 18.5559 18.8914 17.2361 17.9898 19.2342 16.2322 18.5447 15.2074 15.2136 21.1841 21.4737 20.6461 13.6927 13.0215 13.5857 12.3912 12.5509 13.413 14.2371 15.0658 15.3522 15.5437 14.7685 15.1782 5 5 6 5 6 6 5 6 6 6 5 6 6 6 6 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 22 23 24 25 27 28 29 32 33 34 35 37 38 40 42 43 44 45 60 63 63 64 64 65 66 67 68 69 70 71 73 75 1 30 3 2 47 48 1 2 8 7 20 9 50 10 11 54 55 52 21 66 69 65 68 67 70 71 72 73 75 72 76 76 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1930 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3E00000000000000000000000000000000000000344880000608000000010000001E00100800000D7CF19807320E83C006008802A1D218028208002020000088814E88C81F373684B11EA6702227F6159FA987DAFCFFCEA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;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 (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-12,13-dihydroxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;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 (3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>,7<I>R</I>,9<I>R</I>,11<I>R</I>,12<I>R</I>,13<I>S</I>,14<I>R</I>)-6-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,6<I>R</I>)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>S</I>)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;<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 (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione;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 (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-12,13-bis(oxidanyl)-1-oxacyclotetradecane-2,10-dione;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 (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-quinone;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/C38H69NO13.C22H25NO6/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27;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/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3;7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-;16-/m10/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ISYVSVKVCHQDGG-VKLDXKFVSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1146.64507877 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C60H94N2O19 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1147.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)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 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)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 2021.05.07 266 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1146.64507877 81 19 19 0 0 0 0 0 2 -1