11966249 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 16 16 8 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 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 22 -1 25 -1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 28 28 28 29 29 30 30 31 31 32 33 33 33 34 34 34 35 35 36 36 37 37 38 38 39 40 40 41 41 42 42 43 43 44 44 45 46 46 47 47 48 48 49 49 50 50 51 51 13 22 23 24 18 25 26 27 30 32 28 36 32 34 29 44 33 39 35 43 39 42 37 45 31 76 44 49 40 38 79 41 80 45 83 46 84 48 47 85 50 86 51 87 29 31 52 30 53 36 54 32 55 56 35 37 57 38 40 58 41 59 60 61 43 62 39 63 64 42 65 45 66 50 67 68 69 46 70 71 47 72 48 73 49 74 51 75 77 78 81 82 1 1 2 2 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 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 28 4 29 31 52 1 1 29 6 30 28 53 2 1 30 3 29 36 54 1 1 31 11 32 28 55 2 1 32 3 31 5 56 2 1 33 7 37 35 57 2 1 34 5 40 38 58 2 1 35 8 33 41 59 1 1 37 10 33 43 62 1 1 38 14 39 34 63 2 1 39 7 38 9 64 2 1 40 13 42 34 65 2 1 41 15 45 35 66 2 1 42 9 40 50 67 1 1 44 6 46 12 70 2 1 45 10 41 16 71 2 1 46 17 44 47 72 1 1 47 19 48 46 73 2 1 48 18 49 47 74 2 1 49 12 48 51 75 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 8.569 2.9397 9.3875 8.2391 11.1671 7.2209 12.8991 12.5025 11.1671 14.6689 10.9396 5.8941 9.435 12.8991 15.4193 16.373 5.9354 3.2817 3.9658 9.435 5.2101 7.703 8.069 9.069 2.5977 2 3.8794 8.7485 7.563 7.8422 10.1965 10.301 12.8991 11.1671 13.4596 7.3328 12.7525 12.0331 12.0331 10.301 14.9499 10.301 11.7954 6.2361 15.3882 5.5934 4.6085 4.2665 4.9093 9.435 4.5673 9.5189 6.9687 7.0718 10.7753 10.2686 12.2802 11.704 14.0606 6.7566 7.0872 12.1514 12.0331 12.57 10.301 15.5698 10.301 11.3699 11.3323 6.4482 15.7614 5.1948 4.8206 3.868 5.3078 10.8107 8.8244 9.223 13.436 16.039 4.1688 4.0304 16.5851 5.5368 3.3552 8.8981 4.998 -0.3972 0.4219 -1.9904 -5.1693 -1.8972 -1.2124 1.1028 5.1693 1.1028 2.5749 -4.0608 -0.0991 -0.8972 -0.8972 5.0513 3.0959 -2.7445 -0.5178 -2.3972 2.1028 1.7803 0.1028 -1.2632 0.4689 1.3616 0.0799 0.7639 -3.7706 -2.1521 -3.348 -3.3917 -2.3972 2.1028 -0.8972 4.0292 -4.7467 3.3221 -0.3972 0.6028 -0.3972 4.1684 0.6028 4.4622 -1.0388 3.2696 -1.8048 -1.6312 -0.6915 0.0746 1.1028 1.0143 -4.1298 -2.3289 -2.9888 -3.1695 -1.778 2.0658 -1.2072 4.6302 -4.5177 -5.316 2.7211 -1.0172 0.2928 -1.0172 4.1576 1.2228 4.9132 4.05 -1.6214 3.7647 -2.2798 -2.2138 -1.1664 0.5495 -4.6673 1.2105 0.5202 -0.5872 5.073 1.4892 0.7043 2.5133 -3.2194 -2.2896 2.4128 2.3629 6 6 5 6 6 5 5 5 6 6 5 5 5 5 5 5 6 5 5 5 28 29 30 31 32 33 34 35 37 38 39 40 41 42 44 45 46 47 48 49 52 6 54 11 5 7 5 59 62 14 7 13 15 50 6 16 17 19 18 51 -2 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1380 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 25 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783E00600000000000000000000000000122400000244891200489000000000000001A00000800000814B08003000800000600000000000030000000000000000000000000111002000000224000050000070001C0600C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R,6S)-6-[[(1R,3S,4R,5R,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-[[(1R,3R,4R,5R,8S)-8-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfonatooxy-tetrahydropyran-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-hydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl] sulfate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R,6S)-6-[[(1R,3S,4R,5R,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-[[(1R,3R,4R,5R,8S)-8-[[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfonatooxy-2-oxanyl]oxy]-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-hydroxy-2-(hydroxymethyl)-3-oxanyl] sulfate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-6-[[(1<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,8<I>S</I>)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-[[(1<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,8<I>S</I>)-8-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R,6S)-6-[[(1R,3S,4R,5R,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-[[(1R,3R,4R,5R,8S)-8-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-sulfonatooxyoxan-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] sulfate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R,6S)-6-[[(1R,3S,4R,5R,8S)-3,4-bis(oxidanyl)-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-2-(hydroxymethyl)-4-[[(1R,3R,4R,5R,8S)-8-[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-3,4-bis(oxidanyl)-5-sulfonatooxy-oxan-2-yl]oxy-4-oxidanyl-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-oxidanyl-oxan-3-yl] sulfate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4R,5R,6S)-6-[[(1R,3S,4R,5R,8S)-3,4-dihydroxy-2,6-dioxabicyclo[3.2.1]octan-8-yl]oxy]-4-[[(1R,3R,4R,5R,8S)-8-[(2S,3R,4R,5R,6R)-3,4-dihydroxy-6-methylol-5-sulfato-tetrahydropyran-2-yl]oxy-4-hydroxy-2,6-dioxabicyclo[3.2.1]octan-3-yl]oxy]-5-hydroxy-2-methylol-tetrahydropyran-3-yl] sulfate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H38O25S2/c25-1-5-14(48-50(33,34)35)9(27)10(28)22(42-5)45-16-8-4-40-19(16)12(30)23(44-8)47-20-13(31)24(43-6(2-26)17(20)49-51(36,37)38)46-15-7-3-39-18(15)11(29)21(32)41-7/h5-32H,1-4H2,(H,33,34,35)(H,36,37,38)/p-2/t5-,6-,7-,8-,9-,10-,11-,12-,13-,14+,15+,16+,17+,18-,19-,20-,21+,22+,23-,24+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZNOZWUKQPJXOIG-XSBHQQIPSA-L Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -8.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 788.09870898 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H36O25S2-2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 788.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2C(C(O1)C(C(O2)O)O)OC3C(C(C(C(O3)CO)OS(=O)(=O)[O-])OC4C(C5C(C(O4)CO5)OC6C(C(C(C(O6)CO)OS(=O)(=O)[O-])O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H]2[C@@H]([C@H](O1)[C@H]([C@H](O2)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)OS(=O)(=O)[O-])O[C@@H]4[C@@H]([C@@H]5[C@H]([C@H](O4)CO5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)OS(=O)(=O)[O-])O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 395 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 788.09870898 51 20 20 0 0 0 0 0 1 1