5281233 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 8 8 8 8 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 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 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 18 18 19 19 20 20 21 21 22 22 23 24 25 25 25 26 26 26 27 27 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 46 47 47 48 48 49 50 51 51 52 52 53 53 53 54 54 54 55 55 56 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1 1 37 15 31 39 81 1 1 38 16 32 40 82 1 1 39 1 37 47 83 1 1 40 2 38 48 84 1 1 41 17 45 33 85 2 1 42 18 46 34 86 2 1 45 3 19 41 91 1 1 46 4 20 42 92 1 1 51 49 53 55 117 57 2 1 52 50 54 56 118 58 2 1 57 55 119 59 121 61 2 1 58 56 120 60 122 62 2 1 61 59 63 65 129 67 2 1 62 60 64 66 130 68 2 1 67 65 131 68 132 66 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 4.269 22.4555 7.7331 18.1254 6.001 20.7235 6.001 19.8574 6.001 20.7235 4.269 22.4555 7.7331 18.1254 2.5369 24.1876 9.4651 16.3933 9.4651 16.3933 2.5369 24.1876 8.5991 17.2594 6.8671 18.9914 6.8671 18.9914 5.135 21.5895 4.269 22.4555 7.7331 18.1254 5.135 21.5895 3.403 23.3215 3.403 23.3215 8.5991 17.2594 6.001 19.8574 8.5991 17.2594 2.5369 24.1876 9.4651 16.3933 10.3312 15.5273 11.1972 14.6613 10.3312 15.5273 11.1972 14.6613 11.1972 14.6613 12.0632 13.7953 12.9292 12.9292 12.0632 13.7953 12.9292 12.9292 6.8671 18.9914 6.3301 18.9914 5.672 21.5895 4.8059 22.9925 7.1962 17.5885 5.135 21.5895 2.866 23.8585 3.403 23.3215 8.5991 17.7963 5.789 5.3905 20.256 19.4589 8.5991 16.7224 1.9264 2.3249 24.7982 24.3996 6.001 19.8574 6.538 20.7235 3.732 22.9925 8.27 18.6623 2 24.7245 10.0021 16.3933 2 24.7245 11.5072 11.7341 10.8872 14.3513 14.1244 14.9713 9.7942 16.0643 11.7341 14.1244 10.6603 15.1982 13.2392 13.4662 12.6192 12.6192 12.3923 13.2392 11.5263 14.3322 13.4662 12.3923 5.5 -7 6.5 -6.5 5.5 -7 8.5 -8.5 3.5 -5 2.5 -4 9.5 -9.5 3.5 -5 8.5 -8.5 6.5 -6.5 6.5 -8 5 -5 7 -7 8 -8 4 -5.5 3.5 -5 8.5 -8.5 5 -6.5 4 -5.5 5 -6.5 8 -8 6.5 -6.5 7 -7 5.5 -7 5.5 -5.5 5 -5 5.5 -5.5 4 -4 3.5 -3.5 2.5 -2.5 2 -2 2.5 -2.5 1 -1 0.5 -0.5 6.38 -6.38 7.69 -8.62 4.31 -4.88 3.19 -4.69 8.81 -8.81 5.62 -7.12 4.31 -5.81 5.62 -7.12 8.62 -8.31 7.0826 6.3923 -6.025 -6.025 6.38 -7.31 5.6077 4.9174 -7.1077 -6.4174 9.12 -9.12 3.81 -4.38 2.19 -3.69 9.81 -9.81 3.81 -5.31 8.19 -9.12 6.81 -8.31 4.9631 5.81 6.0369 -4.9631 -5.81 -6.0369 3.69 -3.69 3.81 -3.81 2.19 -2.19 1.9631 2.81 3.0369 -1.9631 -2.81 -3.0369 0.69 -0.69 0.81 -0.81 6 6 5 5 6 6 5 5 6 6 5 5 6 6 5 5 5 5 6 6 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 45 46 43 44 7 8 9 10 11 12 13 14 5 6 15 16 47 48 17 18 19 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1730 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 24 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E00000000000000000000000000000000000000244891200000000000000000001A00000800000C14B08003020800000600880220D208000000002000000808010000481914020021002250000500000FA183C0600C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis[(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-[[(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]oxan-2-yl] (2<I>E</I>,4<I>E</I>,6<I>E</I>,8<I>E</I>,10<I>E</I>,12<I>E</I>,14<I>E</I>)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 bis[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl] (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid bis[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14,23-38,41-58H,15-18H2,1-4H3/b6-5+,11-7+,12-8+,19-9+,20-10+,21-13+,22-14+/t23-,24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38-,41-,42-,43+,44+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 SEBIKDIMAPSUBY-RTJKDTQDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 976.37875290 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C44H64O24 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 977.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 391 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 976.37875290 68 20 20 0 7 7 0 0 1 -1