70679097 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 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 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 21 22 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 29 29 29 30 30 30 31 31 32 32 33 33 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 44 44 45 45 46 46 47 47 48 49 50 50 50 51 51 51 27 28 24 36 29 31 30 31 28 39 37 43 36 44 25 79 32 83 33 84 34 85 35 86 40 87 41 88 42 89 43 90 45 91 46 92 47 96 48 49 26 48 76 38 49 80 25 27 52 26 53 28 54 45 55 56 32 39 57 35 37 58 33 59 34 60 34 61 62 38 63 40 65 46 64 43 66 67 68 41 69 42 70 44 71 72 47 73 74 75 77 78 81 82 50 51 93 94 95 97 98 99 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 24 2 25 27 52 1 1 25 8 24 26 53 1 1 26 22 28 25 54 2 1 27 1 24 45 55 1 1 28 1 5 26 56 1 1 29 3 32 39 57 1 1 30 4 35 37 58 1 1 31 3 4 33 59 1 1 32 9 29 34 60 1 1 33 10 31 34 61 1 1 34 11 32 33 62 1 1 35 12 30 38 63 1 1 36 2 40 7 65 2 1 37 6 30 46 64 1 1 38 23 43 35 66 2 1 40 13 36 41 69 1 1 41 14 42 40 70 2 1 42 15 44 41 71 2 1 43 6 16 38 72 1 1 44 7 42 47 73 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 98 99 6.8671 4.269 10.3312 12.0632 7.7331 12.9292 5.135 4.269 8.5991 12.0632 10.3312 10.3312 2.5369 2.5369 4.269 12.0632 6.8671 14.6613 6.001 4.269 11.1972 6.001 10.3312 5.135 5.135 6.001 6.001 6.8671 9.4651 12.0632 11.1972 9.4651 11.1972 10.3312 11.1972 4.269 12.9292 11.1972 8.5991 3.403 3.403 4.269 12.0632 5.135 6.001 13.7953 6.001 5.135 10.3312 5.135 9.4651 4.5981 5.672 5.4641 6.538 6.8671 9.4651 12.6002 11.7341 9.4651 11.1972 10.8681 11.1972 13.4662 3.732 11.1972 8.9976 8.2006 2.866 3.403 4.8059 11.5263 5.672 5.789 5.3905 6.538 13.3967 14.1938 3.732 9.7942 6.2131 6.6116 8.5991 12.6002 10.8681 9.7942 2 2.5369 4.8059 12.6002 6.8671 15.1982 4.515 5.135 5.755 6.538 9.7751 8.9282 9.1551 -0.25 0.25 -1.25 -1.25 -1.75 1.25 1.75 -1.75 -3.25 -3.25 -4.25 -0.25 1.25 3.25 4.25 2.75 1.75 0.25 4.25 -2.75 3.25 -2.75 1.75 -0.25 -1.25 -1.75 0.25 -1.25 -1.75 -0.25 -1.75 -2.75 -2.75 -3.25 0.25 1.25 0.25 1.25 -1.25 1.75 2.75 3.25 1.75 2.75 1.25 -0.25 3.25 -3.25 2.75 -4.25 3.25 -0.56 -1.56 -2.06 0.56 -1.87 -1.13 -0.56 -2.06 -3.37 -3.37 -3.56 -0.37 0.56 0.94 1.87 -0.7751 -0.7751 2.06 3.37 3.56 2.06 2.44 1.8326 1.1423 -3.06 -0.7249 -0.7249 -1.44 1.44 2.6674 3.3577 -3.87 -2.94 -4.56 0.06 1.56 3.87 4.56 3.06 2.37 -0.06 -4.25 -4.87 -4.25 4.56 3.7869 3.56 2.7131 6 5 6 5 5 5 5 5 5 6 5 6 5 6 5 6 5 5 6 5 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 40 41 42 43 44 2 8 22 45 5 39 4 4 9 10 11 12 2 46 23 13 14 15 16 47 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1140 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 21 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 00000371F07B3E00000000000000000000000000000000000000244891200000000000000000001E0010080000083CF18007020802C00600080001101000000000000000000080080000131002008000274000071600970001F0700F0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2,4-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,5S,6R)-5-[[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxymethyl]-3,4,5-trihydroxy-2-oxanyl]oxy]-2,4-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>S</I>,6<I>R</I>)-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2,4-bis(oxidanyl)oxan-3-yl]ethanamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-methylol-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2,4-dihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H48N2O21/c1-7(34)29-13-17(38)23(10(4-32)46-25(13)44)50-28-22(43)20(41)16(37)12(49-28)6-45-26-14(30-8(2)35)18(39)24(11(5-33)48-26)51-27-21(42)19(40)15(36)9(3-31)47-27/h9-28,31-33,36-44H,3-6H2,1-2H3,(H,29,34)(H,30,35)/t9-,10-,11-,12-,13-,14-,15+,16+,17-,18-,19+,20+,21-,22-,23-,24-,25-,26-,27+,28+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SVIRFPAAZYGYOL-AVDRWFNSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 748.27495654 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H48N2O21 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 748.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)CO)O)O)O)O)NC(=O)C)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)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 366 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 748.27495654 51 20 20 0 0 0 0 0 1 -1