439207 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 31 32 32 32 33 33 33 34 34 35 35 36 36 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 51 51 52 52 53 53 54 54 55 55 56 56 28 31 27 38 31 33 34 37 37 39 32 45 38 46 29 86 30 87 42 50 45 52 35 92 36 93 40 96 41 97 43 98 44 99 47 100 48 101 49 102 50 104 51 103 53 105 54 106 55 107 56 108 28 29 57 34 58 30 59 31 60 61 35 39 62 40 42 63 64 65 36 66 37 67 68 41 69 53 70 47 71 43 72 54 73 44 74 46 75 48 76 55 77 50 78 49 79 51 80 81 52 82 56 83 84 85 88 89 90 91 94 95 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27 2 29 28 57 2 1 28 1 27 34 58 1 1 29 8 27 30 59 1 1 30 9 31 29 60 2 1 31 1 30 3 61 2 1 32 6 35 39 62 1 1 33 3 40 42 63 1 1 35 12 32 36 66 1 1 36 13 37 35 67 2 1 37 4 5 36 68 1 1 38 2 7 41 69 1 1 39 5 32 53 70 1 1 40 14 33 47 71 1 1 41 15 38 43 72 1 1 42 10 33 54 73 1 1 43 16 44 41 74 2 1 44 17 43 46 75 1 1 45 6 11 48 76 1 1 46 7 44 55 77 1 1 47 18 50 40 78 2 1 48 19 45 49 79 1 1 49 20 51 48 80 2 1 50 10 47 21 81 2 1 51 22 49 52 82 1 1 52 11 51 56 83 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 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1 -1 -2 -2 -4 2.5 2 1 -3.5 -2.5 -5 -4 -2 2 4 5 -4 -5 -4 -5 -2 -1 -2.5 5 -0.5 0.5 -0.5 1 0.5 -0.5 -3.5 -2 -1 -4 -3.5 -2.5 2 -2.5 -2.5 2.5 -2.5 3.5 4 -3.5 3.5 -3.5 -4 -3.5 -4 -2.5 -2 -2 -2 4 -1 0.19 -1.12 1.31 1.12 -0.19 -3.19 -1.69 -0.4174 -1.1077 -4.31 -4.12 -1.88 1.69 -1.88 -1.88 2.81 -2.81 4.12 4.31 -4.12 3.19 -3.19 -4.31 -3.19 -4.31 -1.88 -1.69 -1.8923 -2.5826 2.31 1.62 -1.525 -1.525 3.4174 4.1077 -5.31 -3.69 -1.1077 -0.4174 -2.31 2.31 4.62 5.31 -4.62 -5.31 -3.69 -2.31 -5.31 -0.69 -3.12 5.31 0.12 5 6 6 5 5 6 5 5 6 6 6 5 6 6 6 5 6 6 5 5 6 5 5 6 5 27 28 29 30 31 32 33 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 2 34 8 9 3 6 3 12 13 4 2 53 14 15 54 16 17 6 55 18 19 20 21 22 56 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1210 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783E00000000000000000000000000000000000000244891224000000000000000001A00000800000814B08003000800000600000000000000000000000000000000000000111002000000224000050000070001C0600C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-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,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-6-[[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-2-oxanyl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-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>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-6-[[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-4,5-dihydroxy-3-[(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]oxy-6-[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-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,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]methoxy]-4,5-bis(oxidanyl)oxan-3-yl]oxy-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,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methoxy]-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C30H52O26/c31-1-6-11(35)13(37)19(43)28(50-6)55-24-9(4-34)52-27(21(45)16(24)40)48-5-10-25(56-29-20(44)14(38)12(36)7(2-32)51-29)17(41)22(46)30(53-10)54-23-8(3-33)49-26(47)18(42)15(23)39/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26+,27+,28-,29-,30-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WMGFVAGNIYUEEP-WUYNJSITSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -10.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 828.27468176 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H52O26 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 828.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC4C(OC(C(C4O)O)O)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)CO)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](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O)CO)O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 427 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 828.27468176 56 25 25 0 0 0 0 0 1 -1