5281771 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 8 8 8 8 8 8 8 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 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 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 37 38 38 39 39 39 40 41 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 49 49 51 51 52 52 53 54 54 21 26 23 25 26 31 22 40 28 32 25 39 24 73 32 36 27 77 29 82 30 83 33 84 34 85 35 86 38 90 40 48 97 50 99 53 100 55 101 22 24 56 23 57 28 58 25 59 60 27 61 29 62 63 64 30 65 31 66 37 67 33 68 34 69 35 70 36 71 38 72 74 75 76 78 79 41 80 81 42 43 87 88 44 89 45 46 47 91 48 92 49 93 51 52 50 50 94 53 95 54 96 55 55 98 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 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 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 21 1 22 24 56 1 1 22 4 21 23 57 1 1 23 2 22 28 58 1 1 24 7 25 21 59 2 1 25 2 6 24 60 1 1 26 1 27 3 61 2 1 27 9 26 29 62 1 1 29 10 27 30 65 1 1 30 11 31 29 66 2 1 31 3 37 30 67 2 1 32 5 33 8 68 2 1 33 12 32 34 69 1 1 34 13 35 33 70 2 1 35 14 34 36 71 1 1 36 8 35 38 72 1 1 42 40 89 44 91 47 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 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 10.3312 10.3312 12.0632 8.5991 8.5991 12.0632 12.0632 6.8671 10.3312 12.0632 13.7953 8.5991 6.8671 5.135 4.269 7.7331 14.6613 12.9292 2.5369 2.5369 10.3312 9.4651 9.4651 11.1972 11.1972 11.1972 11.1972 8.5991 12.0632 12.9292 12.9292 7.7331 7.7331 6.8671 6.001 6.001 13.7953 5.135 12.0632 7.7331 12.9292 6.8671 12.9292 6.001 13.7953 12.0632 5.135 13.7953 12.0632 12.9292 4.269 5.135 3.403 4.269 3.403 10.8681 9.4651 9.4651 11.1972 11.7341 11.1972 11.1972 7.9885 8.3871 11.5263 12.9292 12.9292 7.7331 8.27 7.404 6.001 6.001 12.6002 14.1053 14.3322 13.4853 10.3312 4.7365 5.5335 11.8512 11.4526 12.6002 14.3322 8.5991 6.3301 5.135 13.1413 13.5398 6.8671 3.732 6.001 14.3322 11.5263 11.5263 4.269 5.672 15.1982 4.269 12.3923 2 2.5369 -2.75 0.25 -2.75 -1.75 1.25 0.25 -1.75 1.25 -4.75 -5.75 -4.75 3.25 4.25 3.25 1.75 -0.25 4.75 5.75 -1.25 -3.25 -1.75 -1.25 -0.25 -1.25 -0.25 -3.25 -4.25 0.25 -4.75 -4.25 -3.25 1.75 2.75 3.25 2.75 1.75 -2.75 1.25 1.25 -1.25 1.75 -1.75 2.75 -1.25 3.25 3.25 -1.75 4.25 4.25 4.75 -1.25 -2.75 -1.75 -3.25 -2.75 -2.06 -1.87 0.37 -1.87 -0.56 -2.63 -4.87 0.3577 -0.3326 -5.06 -4.87 -2.63 1.13 2.44 3.56 3.37 1.13 -1.44 -3.2869 -2.44 -2.2131 -5.37 0.7751 0.7751 1.8326 1.1423 -6.06 -4.44 3.87 4.56 3.87 1.1674 1.8577 -2.37 1.44 -0.63 2.94 2.94 4.56 -0.63 -3.06 4.44 -3.87 6.06 -1.56 -3.87 5 6 5 6 5 6 5 5 6 5 6 5 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 21 22 23 24 25 26 27 29 30 31 32 33 34 35 36 43 43 45 46 47 47 48 49 51 52 53 54 1 4 28 7 6 1 9 10 11 37 5 12 13 14 38 45 46 48 49 51 52 50 50 53 54 55 55 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1230 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E00000000000000000000000000000000000000346891020000000000014000001A00000800000C14B09803320E80000600880220D208000200002020000888000688C8193622823112A2700125C0110FB987C0E0BC0E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3-oxanyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2<I>R</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]oxymethyl]-4-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (<I>E</I>)-3-(3,4-dihydroxyphenyl)prop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3R,4R,5R,6R)-6-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-oxan-3-yl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FSBUXLDOLNLABB-ISAKITKMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 786.25824385 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C35H46O20 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 786.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 324 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 786.25824385 55 15 15 0 1 1 0 0 1 -1