34751 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 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 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 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 25 26 26 28 28 29 29 30 30 31 31 32 13 22 19 21 19 23 14 47 22 25 15 48 16 49 17 50 18 51 20 52 24 54 27 14 23 33 15 34 17 35 18 19 36 22 37 20 38 39 21 40 24 41 42 43 44 45 46 26 27 53 28 29 30 55 31 56 32 57 32 58 59 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 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 1 1 1 2 1 2 1 1 1 1 13 1 14 23 33 1 1 14 4 15 13 34 2 1 15 6 14 17 35 1 1 16 7 19 18 36 2 1 17 8 22 15 37 2 1 18 9 20 16 38 2 1 19 2 3 16 39 1 1 20 10 18 21 40 1 1 21 2 20 24 41 1 1 22 1 5 17 42 1 1 25 5 26 27 53 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 7.7331 5.135 6.001 6.001 9.4651 7.7331 4.269 9.4651 2.5369 2.5369 5.135 7.7331 6.8671 6.8671 7.7331 4.269 8.5991 3.403 5.135 3.403 4.269 8.5991 6.001 4.269 9.4651 10.3312 8.5991 11.1972 10.3312 12.0632 11.1972 12.0632 6.8671 6.3301 8.27 4.8059 8.5991 3.403 5.135 3.403 4.8059 8.5991 5.3905 5.789 4.0569 3.6584 5.4641 7.1962 3.732 10.0021 2 2.5369 10.0021 5.135 11.1972 9.7942 12.6002 11.1972 12.6002 -0.905 1.595 0.095 -2.905 -0.905 -3.905 -0.905 -2.905 0.095 2.095 3.595 1.095 -1.405 -2.405 -2.905 0.095 -2.405 0.595 0.595 1.595 2.095 -1.405 -0.905 3.095 0.095 0.595 0.595 0.095 1.595 0.595 2.095 1.595 -0.785 -2.095 -3.215 -0.215 -3.025 -0.025 -0.025 2.215 2.405 -0.785 -0.7973 -1.4876 3.6776 2.9873 -2.595 -4.215 -1.215 -2.595 0.405 2.715 -0.215 4.215 -0.525 1.905 0.285 2.715 1.905 5 6 5 6 6 5 5 6 5 5 3 8 8 8 8 8 8 13 14 15 16 17 18 19 20 21 22 25 26 26 28 29 30 31 23 4 6 7 8 9 3 10 24 5 27 28 29 30 31 32 32 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 638 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 7 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07A3C00000000000000000000000000000000000000344880000000000000010000001E00000800000C14B1980330088000060090062042000002000020000008880000088819B622803118A2700025C0010FA80FC0E0AC0E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 2-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]oxy]acetonitrile IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 2-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-phenyl-ethanenitrile IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10?,11-,12-,13-,14-,15+,16+,17-,18-,19-,20-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XUCIJNAGGSZNQT-SWRVSKMJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -2.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 457.158411 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C20H27NO11 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 457.42848 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C=C1)C(C#N)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)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 202 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 457.158411 32 11 10 1 0 0 0 0 1 1