5288728 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 8 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 12 15 14 19 15 21 19 24 13 48 16 49 17 50 18 53 20 54 22 59 23 64 13 14 34 16 35 22 36 17 37 19 38 18 39 20 40 41 21 42 23 43 44 45 46 47 25 51 52 26 55 56 27 57 58 28 60 61 29 62 63 30 65 66 31 67 68 32 69 70 33 71 72 73 74 75 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 13 14 34 1 1 13 5 12 16 35 1 1 14 2 12 22 36 1 1 15 1 3 17 37 1 1 16 6 19 13 38 2 1 17 7 15 18 39 1 1 18 8 20 17 40 2 1 19 2 4 16 41 1 1 20 9 18 21 42 1 1 21 3 20 23 43 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 4.269 5.135 6.001 4.269 2.5369 2.5369 4.269 6.001 7.7331 6.8671 7.7331 4.269 3.403 5.135 5.135 3.403 5.135 6.001 4.269 6.8671 6.8671 6.001 7.7331 5.135 5.135 6.001 6.001 6.8671 6.8671 7.7331 7.7331 8.5991 8.5991 4.8059 3.403 5.672 5.135 3.403 5.135 6.538 3.732 7.404 6.8671 6.3996 5.6025 8.3437 7.9451 2 2.5369 4.269 5.7456 5.3471 6.538 8.27 4.5244 4.923 6.6116 6.2131 6.8671 5.3905 5.789 7.4776 7.0791 8.27 6.2565 6.655 8.3437 7.9451 7.1225 7.521 9.2097 8.8112 7.9791 8.5991 9.2191 4.095 1.595 4.095 0.095 3.095 1.095 6.095 7.095 6.095 2.595 3.095 3.095 2.595 2.595 4.595 1.595 5.595 6.095 1.095 5.595 4.595 3.095 4.095 -0.405 -1.405 -1.905 -2.905 -3.405 -4.405 -4.905 -5.905 -6.405 -7.405 3.405 3.215 2.285 3.975 0.975 6.215 6.405 0.785 5.285 3.975 3.57 3.57 3.9873 4.6776 2.785 0.475 6.715 -0.5127 0.1776 7.405 5.785 -1.2973 -1.9876 -2.0127 -1.3224 1.975 -2.7973 -3.4876 -3.5127 -2.8224 2.785 -4.2973 -4.9876 -5.0127 -4.3224 -5.7973 -6.4876 -6.5127 -5.8224 -7.405 -8.025 -7.405 6 5 5 6 6 6 5 5 6 5 12 13 14 15 16 17 18 19 20 21 1 5 22 1 6 7 8 4 9 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 525 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 11 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 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F0783C00000000000000000000000000000000000000244800000000000000000000001A00000800000814B08003020800000600000000000000000000000000000000000000111002000000224000050000070001C0E0AC0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)tetrahydropyran-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3R,4S,5S,6R)-2-[[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)-3-oxanyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-decoxy-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-decoxy-4,5-dihydroxy-2-methylol-tetrahydropyran-3-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C22H42O11/c1-2-3-4-5-6-7-8-9-10-30-21-19(29)17(27)20(14(12-24)32-21)33-22-18(28)16(26)15(25)13(11-23)31-22/h13-29H,2-12H2,1H3/t13-,14-,15-,16+,17-,18-,19-,20-,21-,22-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WOQQAWHSKSSAGF-WXFJLFHKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 0.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 482.272712 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C22H42O11 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 482.56228 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCOC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CCCCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 179 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 482.272712 33 10 10 0 0 0 0 0 1 1