70788957 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 16 16 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 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 2 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 14 17 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 31 32 32 33 34 34 34 6 13 15 16 11 17 18 19 21 23 23 29 25 30 26 22 50 24 51 28 52 30 53 32 31 54 58 33 59 27 33 49 22 25 35 27 36 24 37 26 38 31 39 28 40 30 41 29 42 32 43 44 45 46 47 48 34 55 56 57 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 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 21 3 22 25 35 1 1 22 7 21 27 36 1 1 23 3 24 4 37 2 1 24 8 23 26 38 1 1 25 5 21 31 39 1 1 26 6 28 24 40 2 1 27 20 30 22 41 2 1 28 9 29 26 42 2 1 29 4 28 32 43 1 1 30 5 10 27 44 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 6.001 3.403 8.5991 6.8671 7.7331 6.8671 10.3312 8.5991 5.135 8.5991 4.269 6.001 5.135 9.4651 6.501 5.501 2.5369 2.903 3.903 10.3312 8.5991 9.4651 7.7331 7.7331 7.7331 6.8671 9.4651 6.001 6.001 8.5991 6.8671 5.135 10.3312 11.1972 8.0622 9.4651 8.27 7.7331 7.1962 6.3301 10.0021 5.4641 6.001 8.0622 6.4685 7.2656 5.5335 4.7365 10.8681 10.3312 8.5991 4.5981 8.0622 6.001 11.5072 11.7341 10.8872 5.135 2 -3.44 0.06 0.06 0.06 2.56 -2.94 1.06 -1.94 -1.94 4.06 -0.44 1.56 -3.94 4.56 -4.306 -2.574 0.56 -0.806 0.926 3.06 1.06 1.56 -0.44 -1.44 1.56 -1.94 2.56 -1.44 -0.44 3.06 1.06 0.06 4.06 4.56 0.75 0.94 -0.75 -2.06 1.87 -2.25 2.25 -1.13 0.18 3.37 0.5851 0.5851 0.5349 0.5349 2.75 0.44 -2.56 -1.63 4.37 2.18 4.0231 4.87 5.0969 -4.56 0.25 6 5 5 6 5 5 6 5 5 5 21 22 23 24 25 26 27 28 29 30 3 7 3 8 31 6 20 9 32 10 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 900 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0723E00600000000000000000000000000000000000244800000000000000000000001E0010080000083CF18007020802C00680080001101030000000000000000080080000131002008000274000071600970001F0700F0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)tetrahydropyran-4-yl] hydrogen sulfate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 sulfuric acid [(2S,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-3,5-dihydroxy-6-(sulfooxymethyl)-4-oxanyl] ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2<I>S</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>R</I>)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-4,6-bis(oxidanyl)oxan-3-yl]oxy-3,5-bis(oxidanyl)-6-(sulfooxymethyl)oxan-4-yl] hydrogen sulfate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 sulfuric acid [(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-4,6-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(sulfoxymethyl)tetrahydropyran-4-yl] ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H25NO17S2/c1-4(17)15-7-9(19)11(5(2-16)29-13(7)21)31-14-10(20)12(32-34(25,26)27)8(18)6(30-14)3-28-33(22,23)24/h5-14,16,18-21H,2-3H2,1H3,(H,15,17)(H,22,23,24)(H,25,26,27)/t5-,6-,7-,8+,9-,10-,11-,12+,13-,14+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PVIPSRUUDVKTRC-ZPXFZQJSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 543.05639068 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H25NO17S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 543.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)COS(=O)(=O)O)O)OS(=O)(=O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)O)OS(=O)(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 302 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 543.05639068 34 10 10 0 0 0 0 0 1 -1