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2 1 22 2 4 23 42 1 1 23 17 22 25 43 1 1 24 3 31 28 44 2 1 25 7 26 23 45 2 1 26 8 25 29 46 1 1 27 9 21 33 47 1 1 28 10 30 24 48 2 1 29 4 26 34 49 1 1 30 11 32 28 50 2 1 31 6 12 24 51 3 1 32 6 30 35 52 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 6.9716 7.9885 6.001 9.6827 9.4443 4.269 10.3065 11.7927 9.351 4.269 2.5369 6.001 8.1754 12.328 2.5369 9.5633 8.4043 7.7806 8.4497 6.8671 7.9497 8.9396 9.1475 5.135 10.0985 10.8417 8.3565 4.269 10.6338 3.403 5.135 3.403 7.7687 11.3769 2.5369 8.6123 7.8691 7.2988 8.6719 6.3471 7.4148 8.4788 9.2764 5.135 10.6882 11.3024 8.7209 3.732 10.5049 3.403 5.135 3.403 7.8147 9.8087 7.2547 7.338 11.668 10.8884 1.9264 2.3249 10.8961 11.9217 3.732 9.6032 2 6.001 7.811 12.7887 2 7.4542 7.4084 8.284 1.3187 -1.0607 -0.1758 -0.7006 0.556 1.8242 -3.635 -2.2968 2.5447 -1.1758 -0.1758 1.8242 4.1627 -0.6495 2.8242 -4.3042 -3.017 -0.0826 0.6606 0.3242 1.5266 -1.3697 -2.3479 0.3242 -2.6569 -1.9878 2.4401 -0.1758 -1.0096 0.3242 1.3242 1.3242 3.2492 -0.3405 1.8242 -3.9952 -4.6643 -0.4728 0.0818 0.6618 2.1872 -1.7846 -2.9543 -0.2958 -2.8485 -1.5729 1.9386 -0.4858 -0.4032 -0.2958 1.9442 1.9442 -2.8254 1.0576 3.5959 2.8032 0.2069 0.0412 1.9318 1.2416 -3.8266 -2.9032 -1.4858 3.1111 0.1342 2.4442 4.6643 -0.2346 3.1342 -4.2036 -5.0792 -5.125 5 6 5 6 5 5 6 6 5 5 5 6 5 3 5 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 2 5 3 41 2 17 3 7 8 9 10 34 11 12 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 747 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A3E00000000000000000000000000000120000000244800000000000000000000001E0010080000083CF18007020802C00600080001101000000000000000000080080000131002008000274000071600970001F0700F0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]oxy-tetrahydrofuran-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R,4R,5S,6R)-2-[[(2R,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-[[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]oxy]-3-oxolanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-3-oxanyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>R</I>,3<I>R</I>,4<I>R</I>,5<I>S</I>,6<I>R</I>)-2-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>)-5-[(1<I>R</I>)-1,2-dihydroxyethyl]-4-hydroxy-2-[(3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxolan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4S,5S)-5-[(1R)-1,2-bis(oxidanyl)ethyl]-2-[(3R,4S,5R,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]oxy-4-oxidanyl-oxolan-3-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R,4R,5S,6R)-2-[(2R,3R,4S,5S)-5-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-2-[(3R,4S,5R,6R)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]oxy-tetrahydrofuran-3-yl]oxy-4,5-dihydroxy-6-methylol-tetrahydropyran-3-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H35NO16/c1-5(25)21-9-12(29)10(27)8(4-24)34-19(9)37-17-14(31)15(6(26)2-22)35-20(17)36-16-13(30)11(28)7(3-23)33-18(16)32/h6-20,22-24,26-32H,2-4H2,1H3,(H,21,25)/t6-,7-,8-,9-,10-,11+,12-,13+,14+,15+,16-,17-,18?,19-,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HIANTICUONOIBZ-MZRSCYLUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.19558403 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H35NO16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1C(C(C(OC1OC2C(C(OC2OC3C(C(C(OC3O)CO)O)O)C(CO)O)O)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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]2O[C@@H]3[C@H]([C@H]([C@H](OC3O)CO)O)O)[C@@H](CO)O)O)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 278 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.19558403 37 15 14 1 0 0 0 0 1 -1