10621 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 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 25 25 26 26 27 27 27 28 28 29 29 30 31 31 32 32 33 33 33 34 34 34 37 37 38 38 39 39 40 41 41 43 43 43 16 24 21 25 21 26 17 59 24 28 18 60 19 61 20 62 22 63 23 64 30 33 35 72 36 42 43 40 74 17 25 44 18 45 19 46 24 47 21 22 48 49 23 50 26 51 52 53 54 27 55 56 57 58 29 31 30 65 32 35 66 35 36 34 37 67 36 68 69 38 39 40 70 41 71 42 42 73 75 76 77 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 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 16 1 17 25 44 1 1 17 4 18 16 45 2 1 18 6 17 19 46 1 1 19 7 24 18 47 2 1 20 8 21 22 48 1 1 21 2 20 3 49 2 1 22 9 20 23 50 1 1 23 10 26 22 51 2 1 24 1 5 19 52 1 1 26 3 27 23 55 2 1 33 11 34 37 67 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 11.5981 13.3378 14.2096 14.1981 10.7263 14.1904 12.4545 11.6096 11.6174 13.3532 7.1962 8.9446 7.1962 2.866 4.5981 12.466 13.3301 13.3263 12.4583 12.4776 13.3417 12.4814 13.3494 11.5942 12.4699 14.2135 15.0814 9.8622 8.9561 8.0622 9.8622 8.0622 6.3301 6.3301 8.9561 7.1962 5.4641 5.4641 4.5981 4.5981 3.732 3.732 2 11.9303 13.8659 13.3239 11.9202 11.9419 12.8036 12.4838 13.8875 11.5918 11.8589 12.2601 14.7492 14.7735 15.6196 15.3894 14.7338 14.7285 12.9902 11.0739 11.6197 13.8914 8.949 10.3979 5.7932 5.7196 6.1181 6.001 4.5981 9.4779 3.1951 4.0611 1.69 1.4631 2.31 1.0094 -0.984 -2.4806 0.5194 2.506 2.5194 3.5127 -1.9906 -3.9906 -4.9839 2.4818 -0.5527 -0.5181 3.9818 4.9818 0.5127 1.016 2.016 2.5127 -2.4873 -1.984 -3.4873 -3.9839 2.0094 -0.4873 -3.4806 -3.9773 2.0027 2.5165 1.9818 0.961 0.9819 1.9818 0.9819 0.4472 0.4819 2.4818 3.4818 1.9818 3.9818 2.4818 3.4818 3.4818 0.2006 1.3281 2.636 2.8206 -2.7994 -1.676 -4.1073 -4.2919 2.6293 -0.382 -1.0707 -3.1685 -4.5154 -4.2852 -3.4391 0.8314 2.2114 3.8247 -2.3027 -4.6106 -5.2918 3.1365 0.649 1.6718 1.0895 0.3992 3.7918 1.3618 -0.8689 2.1718 5.2918 4.0188 3.1718 2.9449 5 6 5 6 5 6 5 6 5 5 8 8 8 8 8 8 5 8 8 8 8 8 8 16 17 18 19 20 21 22 23 24 26 28 28 29 30 31 32 33 37 37 38 39 40 41 25 4 6 7 8 2 9 10 5 27 29 31 30 32 35 35 37 38 39 40 41 42 42 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 940 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 8 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 00000371F0783C00000000000000000000000000000000000000346891020000000000914000001A00000800000C14B09803320E800006008802A05200000208002420000888010688C81D373686351AA27963A5E0150FB907C8ECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-3,4-dihydro-2H-1-benzopyran-4-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-2-(4-methoxy-3-oxidanyl-phenyl)-7-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-2,3-dihydrochromen-4-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (2S)-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 QUQPHWDTPGMPEX-QJBIFVCTSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -1.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 610.18977 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C28H34O15 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 610.56056 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)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=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 234 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 610.18977 43 11 11 0 0 0 0 0 1 27