5281800 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 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 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 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 27 28 28 28 29 30 30 30 31 31 32 32 33 33 34 34 35 35 36 37 37 38 38 40 40 41 41 42 43 43 16 20 19 22 20 25 17 29 22 28 18 60 21 61 23 62 24 63 26 66 29 36 76 39 77 42 79 44 80 17 18 45 19 46 22 47 26 48 21 49 23 50 51 24 52 25 53 27 54 55 56 57 58 59 30 64 65 31 32 67 68 33 69 34 35 38 70 36 71 37 72 39 39 73 40 41 42 74 43 75 44 44 78 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 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 16 1 17 18 45 1 1 17 4 16 19 46 1 1 18 6 22 16 47 2 1 19 2 17 26 48 1 1 20 1 21 3 49 2 1 21 7 20 23 50 1 1 22 2 5 18 51 1 1 23 8 21 24 52 1 1 24 9 25 23 53 2 1 25 3 27 24 54 2 1 31 29 69 33 70 38 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 9.7942 9.7942 11.5263 8.0622 11.5263 11.5263 9.7942 11.5263 13.2583 8.0622 7.1962 14.1244 12.3923 2 2 9.7942 8.9282 10.6603 8.9282 10.6603 10.6603 10.6603 11.5263 12.3923 12.3923 8.0622 13.2583 11.5263 7.1962 12.3923 6.3301 12.3923 5.4641 13.2583 11.5263 13.2583 11.5263 4.5981 12.3923 3.732 4.5981 2.866 3.732 2.866 10.3312 8.9282 10.6603 8.9282 10.6603 10.6603 11.1972 12.0632 12.9292 12.3923 7.4516 7.8501 13.5683 13.7953 12.9483 12.0632 9.7942 12.0632 13.7953 11.3142 10.9157 7.5252 12.6044 13.0029 6.3301 5.4641 13.7953 10.9893 10.9893 3.732 5.135 14.6613 11.8554 3.732 2 2 -2.75 0.25 -2.75 -1.75 0.25 -1.75 -4.75 -5.75 -4.75 1.25 -0.25 4.75 5.75 -1.25 -3.25 -1.75 -1.25 -1.25 -0.25 -3.25 -4.25 -0.25 -4.75 -4.25 -3.25 0.25 -2.75 1.25 -1.25 1.75 -1.75 2.75 -1.25 3.25 3.25 4.25 4.25 -1.75 4.75 -1.25 -2.75 -1.75 -3.25 -2.75 -2.06 -1.87 -1.87 0.37 -2.63 -4.87 -0.56 -5.06 -3.94 -2.63 0.3577 -0.3326 -3.2869 -2.44 -2.2131 -1.44 -5.37 -6.06 -4.44 1.8326 1.1423 1.56 1.1674 1.8577 -2.37 -0.63 2.94 2.94 4.56 -0.63 -3.06 4.44 6.06 -3.87 -0.63 -3.87 5 6 6 5 6 5 5 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 16 17 18 19 20 21 22 23 24 25 32 32 34 35 36 37 38 38 40 41 42 43 1 4 6 26 1 7 5 8 9 27 34 35 36 37 39 39 40 41 42 43 44 44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 936 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 00000371F0783C00000000000000000000000000000000000000346881000000000000014000001A00000800000C14B09803320E80000600880220D208000200002020000888000688C8193622823112A2700125C0110FB987C0E0BC0E20000100000040004000020000008000000000000000 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-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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-(hydroxymethyl)-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-methylol-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/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FBSKJMQYURKNSU-ZLSOWSIRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 624.20542044 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H36O15 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 624.6 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)CO)OCCC4=CC(=C(C=C4)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)OCCC4=CC(=C(C=C4)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 245 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 624.20542044 44 10 10 0 1 1 0 0 1 -1