24981346 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 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 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 28 28 28 29 29 30 30 31 32 32 33 33 33 34 34 35 35 36 36 37 37 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 23 26 23 27 26 28 33 35 34 35 24 72 25 74 29 75 30 76 31 77 40 41 41 45 32 78 36 79 37 80 38 81 39 84 42 85 43 86 44 87 46 88 89 90 24 32 25 47 27 48 29 49 39 50 30 34 51 31 52 31 53 54 55 56 36 40 57 58 59 37 60 38 61 38 62 63 64 65 66 67 42 68 43 69 44 70 45 71 46 73 82 83 1 1 1 1 1 1 1 1 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8.3312 9.1972 12.0032 4.8671 7.4651 6.5991 4.8671 6.5991 5.7331 11.7565 4.001 3.135 2.269 1.403 1.403 2.269 2.269 12.6129 13.3979 10.6002 11.3655 8.3312 10.0632 7.7942 8.6602 11.3836 11.9169 4.8671 7.2531 6.8546 6.5991 4.8671 6.5991 5.1962 11.4279 11.1816 3.3905 3.789 3.135 1.732 0.866 1.403 14.1062 2.8059 14.2809 10.9292 7.4651 8.6602 13.0831 3.4641 8.0021 5.1962 2.0569 1.6584 12.3707 1.732 0 0.5369 3.135 7.6774 6.6035 4.31 5.676 4.31 3.31 3.31 4.3488 6.5124 6.31 6.31 7.31 4.31 5.81 3.5228 1.31 1.31 0.31 8.0664 3.31 4.31 6.31 7.81 10.6729 4.81 5.0179 6.0124 4.81 6.4192 4.81 5.81 5.81 6.31 3.8318 2.81 4.31 2.81 1.81 1.81 1.31 7.3973 3.31 4.81 4.31 4.81 5.81 6.31 7.31 4.419 5.6748 5.12 6.5796 4.19 6.43 5.5 6.62 3.8102 3.2179 3.43 4.8926 4.2023 3.43 1.19 1.19 1 7.9231 7.1651 3.4177 2.7274 4.19 4 5.12 6.43 4.5404 6.62 6.2024 6.93 6.93 7.62 2.9164 1.62 1.62 0 7.8926 7.2023 8.6729 3 4.62 6.93 8.43 10.9829 10.9829 6 6 5 5 6 6 5 5 6 5 6 5 6 5 6 6 5 5 5 23 24 25 26 27 28 29 30 31 33 35 36 37 38 41 42 43 44 45 1 6 7 1 39 34 8 9 10 40 5 14 15 16 11 18 19 20 46 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 933 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 22 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 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 00000371F0783E00000000000000000000000000000120000000244890000000000000000000001A00000800000814B08003000800000600000000000000000000000000000000000000111002000000224000050000070001C0600C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol;hydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-oxolanyl]oxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-2-[[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-6-[[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[(2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol;hydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H42O21.H2O/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24;/h6-23,25-38H,1-5H2;1H2/t6-,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 YDBMRUQRXAFOAH-KTDNCYJLSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 684.23242303 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H44O22 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 684.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O.O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 349 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 684.23242303 46 19 19 0 0 0 0 0 2 -1