5484731 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 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 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 5 6 6 7 7 8 8 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 20 20 21 21 22 23 24 24 25 25 25 26 27 28 28 29 29 30 30 31 31 32 32 14 22 20 51 26 28 28 32 29 57 30 58 31 59 33 60 33 13 18 25 12 14 15 16 13 21 34 17 35 20 36 18 37 38 19 22 19 39 40 41 42 24 23 43 23 44 26 45 27 46 47 48 49 27 50 29 52 30 53 31 54 32 55 33 56 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 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 12 14 15 16 1 1 12 11 21 13 34 2 1 13 10 12 17 35 1 1 14 1 20 11 36 2 1 20 2 23 14 43 2 1 28 3 29 4 52 2 1 29 5 28 30 53 1 1 30 6 31 29 54 2 1 31 7 30 32 55 1 1 32 4 31 33 56 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 8.786 11.0277 6.8671 5.135 6.8671 5.135 3.403 2.5369 3.403 7.6907 8.5144 8.5144 7.6907 9.338 7.6356 7.6907 6.8671 6.9593 6.8671 10.1617 9.338 7.6907 10.1617 6.0434 7.9842 6.8671 6.0434 6.001 6.001 5.135 4.269 4.269 3.403 8.8051 8.2365 9.951 7.0435 7.6844 6.655 6.2565 6.504 6.4749 10.6986 9.338 10.6986 5.5065 8.5769 8.1661 7.3914 5.5065 11.5646 6.001 6.001 4.5981 3.732 4.269 7.404 5.672 3.403 2 -0.0879 0.9393 -1.4629 -1.4629 -3.4629 -4.4629 -3.4629 -1.9629 -0.4629 3.8169 1.4392 2.3903 2.8659 0.9637 1.5664 0.9637 2.3903 2.7378 1.4392 1.4392 2.8659 0.0126 2.3903 0.9637 4.7729 -0.4629 0.0126 -1.9629 -2.9629 -3.4629 -2.9629 -1.9629 -1.4629 3.1891 3.5175 0.3749 1.3825 0.9483 2.9729 2.2827 3.1587 2.3508 1.7493 3.4859 2.7003 1.2737 4.591 5.3656 4.9549 -0.2974 1.2493 -1.3429 -3.5829 -3.7729 -2.6529 -1.3429 -3.1529 -4.7729 -4.0829 -1.6529 5 5 6 5 8 8 8 6 8 8 8 5 6 5 6 5 11 12 13 14 16 16 19 20 22 24 26 28 29 30 31 32 15 34 35 36 19 22 24 2 26 27 27 3 5 6 7 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 839 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A3C000000000000000000000000000001200000003C6881020000160048C10000001E00000800000F3CF19807320E83000600880220D208020208002020000888014E88881D363684B11FA67822A5E0118FB807FAFCFF4FA000010000184000D000068000348000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[[(4<I>R</I>,4<I>a</I><I>R</I>,7<I>S</I>,7<I>a</I><I>R</I>,12<I>b</I><I>S</I>)-7-hydroxy-3-methyl-2,4,4<I>a</I>,7,7<I>a</I>,13-hexahydro-1<I>H</I>-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-3-methyl-7-oxidanyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3S,4S,5R,6S)-6-[[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2-5,10-12,15-17,19-20,22,25-28H,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22+,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WAEXKFONHRHFBZ-ZXDZBKESSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.16858144 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H27NO9 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC23C4C1CC5=C2C(=C(C=C5)OC6C(C(C(C(O6)C(=O)O)O)O)O)OC3C(C=C4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O[C@H]3[C@H](C=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 149 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 461.16858144 33 10 10 0 0 0 0 0 1 -1