91455 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 8 8 8 8 8 8 8 8 8 8 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 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 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 31 31 32 32 32 33 33 34 34 35 35 36 36 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 22 25 22 26 25 27 32 33 33 35 23 72 24 73 28 74 29 75 30 76 39 40 40 44 31 77 34 78 37 79 36 80 38 83 41 84 42 85 43 86 45 87 23 31 24 46 26 47 28 48 38 49 29 35 50 30 51 30 52 53 55 56 34 39 54 36 57 37 58 59 60 37 62 61 63 64 65 66 41 67 42 68 43 69 44 70 45 71 81 82 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 22 1 23 2 31 2 1 23 6 24 22 46 2 1 24 7 23 26 47 1 1 25 1 3 28 48 1 1 26 2 24 38 49 1 1 27 3 29 35 50 1 1 28 8 25 30 51 1 1 29 9 27 30 52 1 1 30 10 29 28 53 2 1 32 4 34 39 54 1 1 33 4 36 5 57 2 1 34 14 32 37 58 1 1 36 16 33 37 62 1 1 37 15 34 36 61 1 1 40 11 12 41 67 1 1 41 18 40 42 68 1 1 42 19 43 41 69 2 1 43 20 42 44 70 1 1 44 12 43 45 71 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 12.0632 11.0632 10.3312 6.8671 7.7331 13.3233 11.5632 12.0632 8.5991 10.3312 5.135 4.269 13.7574 4.269 4.269 6.001 9.5952 6.8671 6.8671 5.135 2.5369 12.0632 12.3722 11.5632 11.1972 10.7542 9.4651 11.1972 9.4651 10.3312 13.0143 6.001 6.8671 5.135 8.5991 6.001 5.135 9.8031 6.001 5.135 6.001 6.001 5.135 4.269 3.403 12.8106 12.1156 11.1972 10.3158 9.4651 11.1972 9.4651 10.8681 6.538 12.7232 13.5028 6.8671 5.135 8.9976 8.2006 5.135 6.538 9.1835 9.7169 6.6116 6.2131 5.672 6.538 6.538 5.672 3.732 13.4522 12.1002 12.0632 8.5991 9.7942 14.3471 3.732 3.732 5.4641 3.8015 3.0044 9.0056 7.404 6.8671 4.5981 2 -2 -1 -2 -1 -2.5 0.2601 1.5388 -4 -4 -5 1 2.5 -0.6399 -0.5 -2.5 -3.5 1.2382 2 4 5 3.5 -1 -0.0489 0.5388 -2.5 -0.0489 -2.5 -3.5 -3.5 -4 -1.309 -0.5 -2 -1 -2 -2.5 -2 0.2601 0.5 2 2.5 3.5 4 3.5 4 -0.4874 0.8203 -1.88 -0.4874 -1.88 -4.12 -4.12 -4.31 -0.19 -1.8564 -1.6907 -2.62 -0.38 -1.525 -1.525 -2.62 -2.81 0.2384 -0.3539 0.3923 1.0826 1.69 2.81 3.19 4.31 3.19 0.8665 1.8488 -4.62 -4.62 -5.31 -0.8315 -0.81 -2.19 -3.81 4.475 4.475 1.4298 2.31 4.62 5.31 3.81 6 6 5 6 6 5 6 5 5 5 6 5 6 5 5 5 6 5 6 22 23 24 25 26 27 28 29 30 32 33 34 36 37 40 41 42 43 44 1 6 7 1 38 35 8 9 10 39 5 14 16 15 11 18 19 20 45 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.12.21 933 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.12.21 21 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.12.21 14 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.12.21 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.12.21 00000371F0783E00000000000000000000000000000120000000244890000000000000000000001A00000800000814B08003000800000600000000000000000000000000000000000000111002000000224000050000070001C0600C0000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2011.12.21 (2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2011.12.21 (2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)-2-oxolanyl]oxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2011.12.21 (2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2011.12.21 (2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-2,5-bis(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2011.12.21 (2S,3R,4S,5S,6R)-2-[[(2R,3R,4S,5R,6S)-6-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-dimethylol-tetrahydrofuran-2-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methylol-tetrahydropyran-3,4,5-triol InChI Standard 1 1.0.4 InChI nist.gov 2011.12.21 InChI=1S/C24H42O21/c25-1-6-10(28)14(32)17(35)21(41-6)39-3-8-11(29)15(33)18(36)22(42-8)40-4-9-12(30)16(34)19(37)23(43-9)45-24(5-27)20(38)13(31)7(2-26)44-24/h6-23,25-38H,1-5H2/t6-,7-,8-,9-,10-,11+,12+,13-,14+,15+,16+,17-,18-,19-,20+,21+,22+,23-,24+/m1/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2011.12.21 UQZIYBXSHAGNOE-SWXGLOGKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.12.21 -8 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 666.221858 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 C24H42O21 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 666.57768 SMILES Canonical 1 1.7.6 OEChem openeye.com 2011.12.21 C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC3C(C(C(C(O3)OC4(C(C(C(O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2011.12.21 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.12.21 348 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.12.21 666.221858 45 19 19 0 0 0 0 0 1 1