24759 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 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 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 20 21 21 22 23 24 24 24 25 25 25 26 26 26 27 27 28 29 29 30 30 30 31 31 32 32 33 33 34 34 34 35 36 36 37 37 38 38 39 39 40 40 41 41 42 43 43 44 44 45 45 46 46 48 48 49 51 52 52 52 53 53 53 28 30 28 31 26 39 34 35 35 36 40 42 29 77 39 46 32 79 33 82 38 83 41 84 42 85 43 86 44 87 45 88 47 92 48 93 47 49 50 97 50 51 27 49 69 37 51 78 27 29 54 28 55 56 31 57 32 36 58 43 59 33 60 35 61 37 38 62 63 47 64 42 65 40 66 41 67 48 68 44 70 71 72 73 45 74 46 75 50 76 80 81 52 53 89 90 91 94 95 96 1 1 1 1 1 1 1 1 1 1 1 1 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 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 26 3 27 29 54 3 1 27 24 28 26 55 2 1 28 1 27 2 56 2 1 29 7 26 31 57 1 1 30 1 32 36 58 1 1 31 2 29 43 59 1 1 32 9 30 33 60 1 1 33 10 35 32 61 2 1 34 4 37 38 62 3 1 35 4 33 5 63 2 1 36 5 30 47 64 1 1 37 25 42 34 65 2 1 38 11 34 40 66 1 1 39 3 41 8 67 2 1 40 6 38 48 68 1 1 41 12 39 44 70 1 1 42 6 13 37 71 1 1 44 15 45 41 74 2 1 45 16 44 46 75 1 1 46 8 45 50 76 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 88 89 90 91 92 93 94 95 96 97 6.001 6.8671 4.269 9.4651 7.7331 9.4651 6.001 5.135 7.7331 9.4651 7.7331 2.5369 11.1972 7.7331 2.5369 4.269 6.001 7.7331 5.135 3.403 6.8671 6.001 12.0632 4.269 11.1972 5.135 5.135 6.001 6.001 6.8671 6.8671 7.7331 8.5991 9.4651 8.5991 6.8671 10.3312 8.5991 4.269 8.5991 3.403 10.3312 7.7331 3.403 4.269 5.135 6.001 7.7331 3.403 6.001 12.0632 2.5369 12.9292 4.5981 5.135 5.4641 5.4641 6.3301 7.404 7.1962 8.5991 10.0021 8.5991 6.8671 10.8681 8.5991 3.732 8.5991 4.269 3.403 10.8681 8.3437 7.9451 3.403 4.8059 5.672 6.538 11.1972 8.27 7.1225 7.521 10.0021 7.1962 2 11.1972 8.27 2.5369 3.732 2.8469 2 2.2269 5.4641 7.1962 12.6192 13.4662 13.2392 7.404 0.5 -1 -2.5 2.5 2.5 5.5 -3.5 -4 -0.5 0.5 3.5 -3.5 5.5 -3.5 -5.5 -6.5 3.5 6.5 2 -2 -5 -6.5 5 -0.5 3.5 -2 -1 -0.5 -2.5 1 -2 0.5 1 3.5 2 2 4 4 -3.5 5 -4 5 -2.5 -5 -5.5 -5 2.5 5.5 -1 -5.5 4 -0.5 3.5 -1.69 -0.38 -0.19 -2.81 1.31 -1.69 0.19 0.38 3.19 2.62 2.62 4.31 3.38 -3.19 5.62 0.12 -3.38 4.69 -2.6077 -1.9174 -5.62 -5.81 -4.69 -3.81 2.88 -0.81 5.6077 4.9174 0.81 3.81 -3.81 6.12 -3.81 -6.12 -6.81 0.0369 -0.19 -1.0369 3.81 6.81 2.9631 3.19 4.0369 -5.31 3 5 6 5 6 6 5 6 3 5 5 6 6 6 5 5 5 6 5 6 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 44 45 46 3 24 1 7 1 43 9 10 4 4 47 25 11 3 48 12 13 15 16 50 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1300 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 23 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3E00000000000000000000000000000000000000244891200000000000000000001E0010080000083CF18007020802C00600080001901802000000000000000081480000131016008004274000073600970001FA7C0F4000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(2S,3R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-2-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[[(2S,3R,5S,6R)-3-acetamido-2-[[(2S,3S,4R,5R,6R)-6-[[(2R,3R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-2-carboxy-4,5-dihydroxy-3-oxanyl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[(2<I>S</I>,3<I>R</I>,5<I>S</I>,6<I>R</I>)-3-acetamido-2-[(2<I>S</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-6-[(2<I>R</I>,3<I>R</I>,5<I>S</I>,6<I>R</I>)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(2S,3R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(2S,3R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3S,5R,6R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxy-2-carboxy-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)-5-oxidanyl-oxan-4-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S,4S,5R,6R)-6-[(2S,3R,5S,6R)-3-acetamido-2-[(2S,3S,4R,5R,6R)-6-[(2R,3R,5S,6R)-3-acetamido-2,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-2-carboxy-4,5-dihydroxy-tetrahydropyran-3-yl]oxy-5-hydroxy-6-methylol-tetrahydropyran-4-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H44N2O23/c1-5(33)29-9-18(11(35)7(3-31)47-25(9)46)49-28-17(41)15(39)20(22(53-28)24(44)45)51-26-10(30-6(2)34)19(12(36)8(4-32)48-26)50-27-16(40)13(37)14(38)21(52-27)23(42)43/h7-22,25-28,31-32,35-41,46H,3-4H2,1-2H3,(H,29,33)(H,30,34)(H,42,43)(H,44,45)/t7-,8-,9-,10-,11-,12-,13+,14+,15-,16-,17-,18?,19?,20+,21+,22+,25-,26+,27-,28-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KIUKXJAPPMFGSW-MNSSHETKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -7.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 776.23348565 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H44N2O23 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 776.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1C(C(C(OC1O)CO)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)NC(=O)C)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)N[C@H]1[C@@H](O[C@@H]([C@H](C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@H]3[C@@H](C([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)NC(=O)C)O)O)O)CO)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 400 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 776.23348565 53 20 18 2 0 0 0 0 1 -1