9917980 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 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 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 16 17 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 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 38 38 39 39 40 40 41 42 43 43 44 44 47 47 47 48 48 48 19 23 20 24 23 31 24 32 25 73 26 74 27 75 28 76 29 77 30 78 35 85 36 86 41 47 42 48 45 87 46 88 18 19 21 49 20 22 50 51 52 53 54 33 55 56 34 57 58 25 59 26 60 27 61 28 62 29 63 30 64 31 65 32 66 35 67 36 68 37 39 38 40 69 70 71 72 41 79 42 80 43 81 44 82 45 46 45 83 46 84 89 90 91 92 93 94 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 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 17 18 21 19 49 2 1 18 17 22 20 50 2 1 23 1 25 3 59 2 1 24 2 26 4 60 2 1 25 5 23 27 61 1 1 26 6 24 28 62 1 1 27 7 29 25 63 2 1 28 8 30 26 64 2 1 29 9 27 31 65 1 1 30 10 28 32 66 1 1 31 3 29 35 67 1 1 32 4 30 36 68 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 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 7.7331 6.001 9.4651 4.269 7.7331 6.001 9.4651 4.269 11.1972 2.5369 12.0632 2.5369 4.269 11.1972 6.001 11.1972 6.8671 6.8671 7.7331 6.001 6.001 7.7331 8.5991 5.135 8.5991 5.135 9.4651 4.269 10.3312 3.403 10.3312 3.403 6.001 8.5991 11.1972 2.5369 5.135 9.4651 6.8671 8.5991 5.135 10.3312 6.8671 9.4651 6.001 10.3312 4.269 11.1972 7.404 6.8671 7.9451 8.3437 5.789 5.3905 5.3905 5.789 7.3346 8.1316 8.5991 5.135 8.5991 5.135 10.0021 3.732 10.8681 3.403 10.3312 3.403 10.7987 11.5957 1.9264 2.3249 7.7331 6.538 10.0021 3.732 11.1972 2 4.5981 9.4651 7.404 8.0622 7.404 9.4651 12.6002 2 6.538 11.7341 4.889 4.269 3.649 10.5772 11.1972 11.8172 2 -2 2 -2 4 -4 5 -5 4 -4 2.5 -1 4 -1 5 1 0.5 -0.5 1 -1 1 -1 2.5 -2.5 3.5 -3.5 4 -4 3.5 -3.5 2.5 -2.5 2 -0.5 2 -2 2.5 -1 2.5 0.5 3.5 -0.5 3.5 1 4 0.5 5 -2 0.19 -1.12 0.4174 1.1077 -0.4174 -1.1077 1.1077 0.4174 -1.475 -1.475 1.88 -1.88 4.12 -4.12 4.31 -4.31 3.19 -4.12 1.88 -1.88 1.525 1.525 -1.8923 -2.5826 4.62 -3.69 5.31 -5.31 4.62 -3.69 2.19 -1.62 2.19 0.81 3.81 1.62 2.19 -0.69 5.31 0.69 5 5.62 5 -2 -2.62 -2 5 5 5 5 6 6 5 5 6 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 17 18 23 24 25 26 27 28 29 30 31 32 33 33 34 34 37 38 39 40 41 42 43 44 19 20 1 2 5 6 7 8 9 10 35 36 37 39 38 40 41 42 43 44 45 46 45 46 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 861 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E00000000000000000000000000000000000000346881000000000000014000001A00000800000D14B09803320E800006008002204200000208002020000888000688881D362286311AA2702325C0110FB807C0E0FC0EA0000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxy-phenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-butoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 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>S</I>,5<I>S</I>,6<I>R</I>)-2-[(2<I>R</I>,3<I>R</I>)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(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]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5S,6R)-2-[(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R)-3-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-4-(3-methoxy-4-oxidanyl-phenyl)-2-[(3-methoxy-4-oxidanyl-phenyl)methyl]butoxy]oxane-3,4,5-triol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5S,6R)-2-[(2R,3R)-4-(4-hydroxy-3-methoxy-phenyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]-2-vanillyl-butoxy]-6-methylol-tetrahydropyran-3,4,5-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3/t17-,18-,23+,24+,25+,26+,27-,28-,29+,30+,31+,32+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SBVBJPHMDABKJV-PGCJWIIOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 686.27858538 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C32H46O16 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 686.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)CC(COC2C(C(C(C(O2)CO)O)O)O)C(CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=CC(=C1)C[C@@H](CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](CC3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 258 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 686.27858538 48 12 12 0 0 0 0 0 1 -1