5281544 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 8 8 8 8 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 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 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 21 21 22 23 23 24 24 24 25 26 26 29 29 29 30 30 30 31 31 31 32 32 32 33 33 34 34 35 35 36 37 37 17 18 18 20 14 48 15 49 16 50 20 25 19 55 27 30 28 32 27 28 36 69 38 70 15 16 39 17 40 18 41 19 42 43 44 45 22 46 22 23 24 47 26 25 28 27 51 52 53 29 54 56 57 58 31 59 60 33 61 62 63 64 65 34 35 36 66 37 67 38 38 68 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 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 2 1 1 1 2 1 2 1 1 14 3 15 16 39 1 1 15 4 14 17 40 1 1 16 5 18 14 41 2 1 17 1 15 19 42 1 1 18 1 2 16 43 1 1 20 2 22 6 46 2 1 21 22 23 24 47 1 1 22 20 21 26 54 29 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 5.135 6.8671 5.135 3.403 6.8671 6.001 2.5369 10.2267 6.001 8.8999 7.2091 15.1095 14.4255 5.135 4.269 6.001 4.269 6.001 3.403 6.8671 7.7331 7.7331 6.8671 8.5991 6.001 8.5991 9.2419 6.8671 9.4651 10.8695 11.8543 6.001 12.4971 13.4819 12.1551 14.1247 12.7979 13.7827 4.5981 4.269 6.001 4.269 6.001 3.8015 3.0044 7.404 8.27 4.5981 3.403 6.8671 8.6711 8.2006 5.4641 8.5991 2 9.7751 10.0021 9.1551 11.0815 10.3326 11.6423 12.3912 6.621 6.001 5.381 13.694 11.5445 12.5858 15.3215 14.2134 -2.2608 -2.2608 -5.2608 -4.2608 -4.2608 -0.7608 -2.7608 1.3316 2.2392 2.445 2.6789 3.1088 4.9882 -4.2608 -3.7608 -3.7608 -2.7608 -2.7608 -2.2608 -1.2608 0.2392 -0.7608 0.7392 0.7392 0.2392 -1.2608 1.5052 1.7392 -0.7608 2.0976 1.924 3.2392 2.69 2.5164 3.6297 3.2824 4.3958 4.2221 -4.5708 -4.3808 -4.3808 -2.1408 -2.1408 -1.7858 -1.7858 -1.5708 -0.0708 -5.5708 -4.8808 -4.8808 0.1234 1.2142 0.5492 -1.8808 -2.4508 -1.2977 -0.4508 -0.2239 2.6803 2.4076 1.3414 1.614 3.2392 3.8592 3.2392 1.9338 3.7374 4.9784 2.5262 5.5708 5 6 6 5 5 6 5 8 8 8 8 8 8 14 15 16 17 18 20 21 33 33 34 35 36 37 3 4 5 19 2 2 24 34 35 36 37 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 873 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783C00000000000000000000000000000000000000344080000000000000010000001A00000800000D14B09803320E80000600880220D208000208002020000888010688C8193632823112A2700125C0110FB887C8E6BC0E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxo-ethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4H-pyran-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (4<I>S</I>,5<I>E</I>,6<I>S</I>)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4<I>H</I>-pyran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl (4S,5E,6S)-4-[2-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-oxidanylidene-ethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-keto-ethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RFWGABANNQMHMZ-ZCHJGGQASA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.18429107 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H32O13 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 202 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 540.18429107 38 7 7 0 1 1 0 0 1 -1