5492231 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 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 11 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 17 18 18 19 19 20 20 21 21 21 22 23 23 24 24 25 26 26 27 27 28 28 28 29 29 30 31 31 32 32 33 33 34 35 36 36 37 37 38 38 39 39 41 42 17 25 22 26 22 27 18 59 19 60 25 29 20 61 21 62 23 63 24 64 30 34 35 70 40 71 41 72 42 73 43 74 18 26 44 19 45 20 46 25 47 22 23 48 49 24 50 27 51 52 53 54 28 55 56 57 58 30 31 33 32 65 34 35 37 38 36 39 40 66 42 67 41 68 40 69 43 43 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 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 2 17 1 18 26 44 1 1 18 4 19 17 45 2 1 19 5 18 20 46 1 1 20 7 25 19 47 2 1 21 8 22 23 48 1 1 22 2 21 3 49 2 1 23 9 21 24 50 1 1 24 10 27 23 51 2 1 25 1 6 20 52 1 1 27 3 28 24 55 2 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 7.7331 6.001 5.135 8.5991 10.3312 8.5991 10.3312 4.269 2.5369 2.5369 10.3312 12.0796 13.8613 6.001 7.7331 6.001 7.7331 8.5991 9.4651 9.4651 4.269 5.135 3.403 3.403 8.5991 6.8671 4.269 4.269 9.4651 9.4651 10.3312 11.1972 8.5991 11.1972 12.0911 12.0911 8.5991 7.7331 12.9972 12.9972 6.8671 7.7331 6.8671 7.1962 8.0622 10.0021 10.0021 4.8059 5.135 3.403 2.866 8.0622 6.4685 7.2656 4.8059 3.649 4.269 4.889 8.0622 10.3312 10.8681 3.732 2 2.5369 10.3312 12.084 9.136 7.7331 13.5329 12.6129 14.3994 5.4641 8.27 6.001 -1.155 -2.155 -3.655 -3.655 -2.655 0.345 -0.655 -1.155 -2.155 -4.155 2.345 -0.6896 2.3692 1.845 4.845 3.845 -2.155 -2.655 -2.155 -1.155 -2.155 -2.655 -2.655 -3.655 -0.655 -2.655 -4.155 -5.155 0.845 1.845 0.345 0.845 2.345 1.845 0.3103 2.3797 3.345 1.845 0.8242 1.8658 2.345 3.845 3.345 -1.845 -2.965 -1.845 -1.465 -1.845 -2.035 -2.035 -3.345 -0.345 -3.13 -3.13 -4.465 -5.155 -5.775 -5.155 -3.965 -3.275 -0.965 -0.845 -2.465 -4.775 -0.275 2.9996 3.655 1.225 0.5121 -1.0058 2.0612 2.155 5.155 4.465 8 8 5 6 5 6 5 6 5 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 17 18 19 20 21 22 23 24 25 27 29 29 31 32 32 33 33 34 35 36 37 38 39 41 42 30 34 26 4 5 7 8 2 9 10 6 28 30 31 32 34 35 37 38 36 39 40 42 41 40 43 43 1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 902 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 11 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E0783E0000000000000000000000000000000000000034689102000000000091F400001A00000800000C14B09803320EC00006408802A05200020208002420000088014688C81D373686351EA27963A5E0150FB987CAECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-3,4,5-trihydroxy-2-oxanyl]methoxy]-6-methyloxane-3,4,5-triol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[5,7-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromenylium-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-6-methyl-oxane-3,4,5-triol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-1-benzopyrylium-3-yl]oxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methoxy]-6-methyl-tetrahydropyran-3,4,5-triol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 PLKUTZNSKRWCCA-LTSKFBHWSA-O Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 611.16121 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C27H31O16+ Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 611.52544 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 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)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 260 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 611.16121 43 10 10 0 0 0 0 0 1 217