10100906 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 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 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 13 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 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 31 31 32 32 33 34 35 36 36 37 37 39 39 40 40 41 41 42 43 24 26 25 27 26 30 27 31 18 59 19 60 20 61 21 62 22 63 23 64 28 66 29 67 34 35 38 72 42 73 43 74 44 75 19 22 45 24 46 21 23 47 25 48 26 49 27 50 28 51 29 52 53 54 55 56 57 58 33 34 32 36 33 35 65 39 37 38 68 38 69 40 41 43 70 42 71 44 44 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 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 1 2 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 18 5 19 22 45 1 1 19 6 18 24 46 1 1 20 7 21 23 47 1 1 21 8 20 25 48 1 1 22 9 26 18 49 2 1 23 10 27 20 50 2 1 24 1 19 28 51 1 1 25 2 21 29 52 1 1 26 1 3 22 53 1 1 27 2 4 23 54 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 6.001 10.3474 5.135 8.6155 3.403 5.135 10.3127 12.0562 3.403 8.5923 6.8671 12.9395 6.8671 10.3972 2.5369 4.269 2.5369 4.269 5.135 10.3243 11.196 4.269 9.4641 6.001 11.2076 5.135 9.4756 6.8671 12.0793 6.001 8.627 7.7331 6.8671 6.001 7.7331 9.5331 8.627 9.5331 5.135 5.135 4.269 3.403 4.269 3.403 4.269 5.672 10.8576 11.1889 4.269 8.9308 6.538 11.2148 4.5981 8.9352 7.4776 7.0791 12.4833 11.6863 3.403 4.5981 10.846 12.049 2.866 8.5852 6.8671 7.404 13.48 10.0688 8.6199 5.672 4.269 10.3948 2 4.8059 2.5369 -1.7197 -1.2743 -0.2197 -1.2543 -3.2197 -4.2197 -4.2741 -3.2942 -1.2197 -3.2542 -4.2197 -1.8043 1.7803 1.8044 1.2803 4.2803 3.2803 -2.7197 -3.2197 -3.2742 -2.7842 -1.7197 -2.7642 -2.7197 -1.7843 -1.2197 -1.7643 -3.2197 -1.2943 0.2803 -0.2544 0.2803 -0.2197 1.2803 1.2803 0.2595 1.815 1.3011 1.7803 2.7803 1.2803 1.7803 3.2803 2.7803 -3.3397 -3.5297 -3.5904 -3.4042 -1.0997 -2.448 -2.4097 -1.1643 -0.9097 -2.068 -3.3274 -2.6371 -0.824 -0.8148 -3.8397 -4.5297 -4.5903 -3.9142 -1.5297 -3.8741 -0.8397 -4.5297 -1.5006 -0.0526 2.4349 3.0903 0.6603 2.4245 1.5903 4.5903 3.9003 8 8 6 5 6 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 18 19 20 21 22 23 24 25 26 27 30 30 31 31 32 32 35 36 37 39 39 40 41 42 43 34 35 5 6 7 8 9 10 28 29 3 4 33 34 32 36 33 35 37 38 38 40 41 43 42 44 44 1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 919 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 16 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 12 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 00000371E0783E0000000000000000000000000000000000000034689102000000000091F400001A00000800000C14B09803300EC00006408802A05200020208002420000088014688C81D373686351EA27963A5E0150FB987CAECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxy-tetrahydropyran-3,4,5-triol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[7-hydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-5-yl]oxy]oxane-3,4,5-triol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromenylium-5-yl]oxyoxane-3,4,5-triol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-oxidanyl-2-[3,4,5-tris(oxidanyl)phenyl]chromenylium-5-yl]oxy-oxane-3,4,5-triol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S,3R,4S,5S,6R)-2-[[7-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-5-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C27H30O17/c28-6-16-19(34)21(36)23(38)26(43-16)41-14-4-9(30)3-13-10(14)5-15(25(40-13)8-1-11(31)18(33)12(32)2-8)42-27-24(39)22(37)20(35)17(7-29)44-27/h1-5,16-17,19-24,26-29,34-39H,6-7H2,(H3-,30,31,32,33)/p+1/t16-,17-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XCTGXGVGJYACEI-LCENJUANSA-O Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 627.156125 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C27H31O17+ Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 627.52484 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 281 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 627.156125 44 10 10 0 0 0 0 0 1 100