71298090 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 16 17 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 34 35 35 36 36 37 38 39 39 39 40 40 40 19 25 22 23 23 24 25 32 31 33 20 64 21 65 28 66 29 67 30 68 33 69 34 70 35 71 36 72 37 38 26 37 58 27 38 59 20 21 41 23 42 24 43 27 28 44 45 34 46 26 47 29 48 33 49 31 50 30 51 32 52 35 53 36 54 55 56 57 60 61 62 63 39 40 73 74 75 76 77 78 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 19 1 21 20 41 2 1 20 6 23 19 42 2 1 21 7 24 19 43 2 1 22 2 28 27 44 2 1 23 2 20 3 45 2 1 24 3 21 34 46 1 1 25 1 4 26 47 1 1 26 17 25 29 48 1 1 27 18 33 22 49 2 1 28 8 31 22 50 2 1 29 9 30 26 51 2 1 30 10 32 29 52 2 1 31 5 28 35 53 1 1 32 4 30 36 54 1 1 33 5 11 27 55 3 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 6.8671 8.5991 6.8671 5.135 8.5991 8.5991 5.135 6.8671 5.135 3.403 10.3312 5.135 6.8671 2.5369 6.001 11.1972 6.8671 10.3312 6.8671 7.7331 6.001 8.5991 7.7331 6.001 6.001 6.001 9.4651 7.7331 5.135 4.269 7.7331 4.269 9.4651 5.135 6.8671 3.403 6.8671 11.1972 7.7331 12.0632 6.3301 7.7331 5.4641 9.136 7.7331 6.001 6.538 6.001 9.4651 7.7331 5.672 4.269 7.7331 4.269 10.0021 4.5244 4.923 7.404 10.3312 6.2565 6.655 3.8015 3.0044 8.5991 4.5981 6.3301 4.5981 3.403 10.3312 4.5981 6.3301 2 7.4231 8.27 8.0431 11.7532 12.6002 12.3732 -1.905 1.095 1.095 -1.905 4.095 -0.905 -0.905 2.095 -4.905 -3.905 4.095 2.095 5.095 -2.405 -5.405 3.595 -3.905 2.095 -0.905 -0.405 -0.405 2.095 0.595 0.595 -2.405 -3.405 2.595 2.595 -3.905 -3.405 3.595 -2.405 3.595 1.095 4.095 -1.905 -4.905 2.595 -5.405 2.095 -1.215 -1.025 -0.095 1.785 1.215 1.215 -2.715 -4.025 1.975 1.975 -4.215 -4.025 4.215 -1.785 3.285 1.2027 0.5124 -3.595 1.475 4.2027 3.5124 -1.43 -1.43 -1.525 -0.595 2.405 -5.215 -4.525 4.715 2.405 5.405 -2.095 -5.9419 -5.715 -4.8681 1.5581 1.785 2.6319 5 6 5 5 5 5 6 6 6 5 5 5 5 5 3 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1 6 7 2 2 34 1 17 18 8 9 10 35 36 11 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 854 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 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 00000371F07B3E00000000000000000000000000000000000000244890000000000000000000001E0010080000083CF18007020802C00600080001101000000000000000000080080000131002008000274000071600970001F0700F0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5S,6R)-2-[[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)-4-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-2-[(3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>R</I>)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5R)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxy-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-4-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4S,5S,6R)-2-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H38N2O16/c1-6(28)23-11-16(33)13(30)8(3-25)37-21(11)40-19-15(32)10(5-27)38-22(17(19)34)39-18-12(24-7(2)29)20(35)36-9(4-26)14(18)31/h8-22,25-27,30-35H,3-5H2,1-2H3,(H,23,28)(H,24,29)/t8-,9-,10-,11-,12-,13+,14+,15+,16-,17-,18-,19+,20?,21-,22+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UHXCBMGDLOQUHX-BWSOQZRDSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 586.22213313 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H38N2O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 586.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1C(C(C(OC1OC2C(C(OC(C2O)OC3C(C(OC(C3O)CO)O)NC(=O)C)CO)O)CO)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[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 286 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 586.22213313 40 15 14 1 0 0 0 0 1 -1