5483905 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 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 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 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 31 32 33 34 35 35 37 37 38 38 39 39 40 40 41 41 16 19 21 22 19 25 17 58 21 28 18 59 20 60 23 61 24 62 26 63 31 35 32 66 34 36 69 42 72 17 21 43 18 44 22 45 20 46 23 47 48 26 49 24 50 25 51 27 52 53 54 55 56 57 29 30 31 64 32 65 33 33 34 36 36 37 38 39 40 67 41 68 42 70 42 71 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 2 1 2 1 1 1 2 1 2 1 1 1 16 1 21 17 43 2 1 17 4 18 16 44 2 1 18 6 17 22 45 1 1 19 1 20 3 46 2 1 20 7 19 23 47 1 1 21 2 5 16 48 1 1 22 2 18 26 49 1 1 23 8 20 24 50 1 1 24 9 25 23 51 2 1 25 3 27 24 52 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 6.8671 5.135 7.7331 5.135 6.8671 3.403 8.5991 10.3312 10.3312 2.5369 8.623 5.1208 6.0308 7.7666 12.0987 6.001 5.135 4.269 7.7331 8.5991 6.001 4.269 9.4651 9.4651 8.5991 3.403 8.5991 6.8671 7.7671 5.967 7.7551 5.979 6.891 6.8948 8.6269 7.7628 9.4948 9.4987 10.3589 10.3666 11.2269 11.2307 6.001 4.5981 4.269 7.1962 8.0622 6.538 4.269 9.4651 10.0021 8.0622 3.8015 3.0044 9.2191 8.5991 7.9791 4.5981 3.403 9.136 10.8681 10.8681 2 8.3064 5.4277 4.5792 8.963 10.3565 7.2309 10.369 11.7626 12.1011 -3.6796 -1.6796 -2.1796 -4.6796 -1.6796 -3.6796 -4.6796 -3.6796 -1.6796 -2.1796 1.3829 1.3996 2.893 3.8863 4.3696 -3.1796 -3.6796 -3.1796 -3.1796 -3.6796 -2.1796 -2.1796 -3.1796 -2.1796 -1.6796 -1.6796 -0.6796 -0.6796 -0.1553 -0.1553 0.8863 0.8863 1.3896 2.3896 2.3829 2.8863 2.8796 3.8796 2.3763 4.3762 2.8729 3.8729 -3.7996 -3.9896 -3.7996 -2.8696 -3.9896 -2.4896 -1.5596 -3.7996 -2.4896 -1.3696 -1.2046 -1.2046 -0.6796 -0.0596 -0.6796 -4.9896 -4.2996 -4.9896 -3.3696 -1.9896 -1.8696 -0.4611 -0.4611 1.0979 4.1916 1.7563 4.1983 4.9962 2.5608 4.9896 8 8 6 5 6 6 5 5 5 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 16 17 18 19 20 21 22 23 24 25 28 28 29 30 31 32 33 34 35 37 37 38 39 40 41 31 35 1 4 6 1 7 5 26 8 9 27 29 30 31 32 33 33 34 36 36 38 39 40 41 42 42 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 985 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783C00000000000000000000000000000000000000346881020000000000814000001A00000800000C14B09803320E800006008802A05200020208002420000888014608C81D373686351AA27960A5E0150FB907C8ECACCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-3,5-dihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2<I>S</I>,3<I>R</I>,4<I>R</I>,5<I>R</I>,6<I>S</I>)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-3,5-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-methylol-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-3,5-dihydroxy-2-(4-hydroxyphenyl)chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H30O15/c1-9-17(31)20(34)23(37)26(38-9)42-25-21(35)18(32)15(8-28)41-27(25)39-12-6-13(30)16-14(7-12)40-24(22(36)19(16)33)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-21,23,25-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,23+,25+,26-,27+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZEJXENDZTYVXDP-CSJHBIPPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 594.15847025 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H30O15 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 594.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=C3)OC(=C(C4=O)O)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 245 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 594.15847025 42 10 10 0 0 0 0 0 1 -1