5281693 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 88 89 90 91 92 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 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 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 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 24 25 26 26 27 28 28 29 29 30 30 31 31 31 32 32 33 33 34 34 35 36 36 36 37 37 37 38 38 39 40 41 41 42 42 43 44 45 45 47 47 48 48 49 49 50 50 51 51 20 27 25 29 25 30 21 73 27 38 22 74 23 75 24 76 34 35 26 77 28 78 35 41 31 82 32 83 33 84 39 43 40 46 89 52 92 21 29 53 22 54 23 55 27 56 25 26 57 58 28 59 60 30 61 62 63 36 64 32 33 65 34 66 35 67 37 68 69 70 71 72 79 80 81 39 40 47 42 44 45 43 46 44 85 46 86 48 49 50 87 51 88 52 90 52 91 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 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 1 1 1 1 2 1 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 20 1 21 29 53 1 1 21 4 20 22 54 1 1 22 6 21 23 55 1 1 23 7 27 22 56 2 1 24 8 25 26 57 1 1 25 2 24 3 58 2 1 26 10 24 28 59 1 1 27 1 5 23 60 1 1 28 11 30 26 61 2 1 30 3 36 28 64 2 1 31 13 33 32 65 2 1 32 14 34 31 66 2 1 33 15 35 31 67 2 1 34 9 37 32 68 2 1 35 9 12 33 69 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 88 89 90 91 92 10.4037 9.5376 7.8056 11.2697 11.2697 13.0017 13.0017 9.5376 4.2755 7.8056 6.0736 6.0075 4.2639 2.5357 5.9998 9.5376 9.5376 7.7892 13.8678 10.4037 11.2697 12.1357 12.1357 8.6716 8.6716 7.8056 11.2697 6.9396 9.5376 6.9396 4.2678 3.4037 5.1357 3.4075 5.1396 6.0736 2.5434 10.4037 10.4037 9.5376 6.8716 8.6716 8.6716 7.7777 6.8716 7.7777 11.2697 11.2697 12.1357 12.1357 13.0017 13.0017 9.8667 10.7328 12.1357 12.6727 9.2086 8.6716 8.3425 10.7328 6.4026 9.3256 8.9271 6.9396 3.7296 2.868 5.6738 3.4099 5.142 6.3835 5.5366 5.7636 11.8066 13.5387 13.0017 10.0746 7.2687 5.5366 2.8555 2.0077 2.2314 3.7258 2 5.9974 7.7848 6.3359 10.7328 12.1357 7.2559 12.1357 13.5387 14.4047 0.405 -2.095 -2.095 -2.095 1.905 -1.095 0.905 -4.095 3.9358 -5.095 -4.095 3.9292 0.9358 1.9425 1.9292 3.905 0.905 0.8704 5.405 -0.595 -1.095 -0.595 0.405 -3.595 -2.595 -4.095 0.905 -3.595 -1.095 -2.595 1.9358 2.4392 2.4325 3.4392 3.4325 -2.095 3.9425 2.405 3.405 1.905 3.4258 2.405 3.405 3.9397 2.3842 1.8703 3.905 4.905 3.405 5.405 3.905 4.905 -0.285 -1.405 -1.215 0.095 -3.285 -1.975 -4.405 1.215 -3.285 -0.5124 -1.2027 -1.975 1.6279 2.7512 2.7404 4.0592 4.0525 -1.5581 -1.785 -2.6319 -2.405 -0.785 1.525 -3.785 -5.405 -3.785 4.4782 4.2546 3.4068 0.6279 2.2546 1.3092 4.5596 2.0721 5.215 2.785 0.5542 6.025 3.595 5.095 8 8 5 5 5 6 6 5 6 5 5 6 6 5 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 20 21 22 23 24 25 26 27 28 30 31 32 33 34 35 38 38 40 41 41 42 42 43 45 47 47 48 49 50 51 39 43 29 4 6 7 8 2 10 5 11 36 13 14 15 37 12 39 40 42 44 45 43 46 44 46 48 49 50 51 52 52 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1260 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 19 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C3E00000000000000000000000000000000000000346891020000000000814000001A00000800000C14B09803320E800006008802A05200020208002420000888014608C81D373686351EA27960A5E0150FB907C8ECACCE20000008000800004000001000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(4-hydroxyphenyl)-7-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(4-hydroxyphenyl)-7-[(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]oxy-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-[[(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]oxymethyl]oxan-2-yl]oxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-6-[[(2S,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-chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PEFASEPMJYRQBW-HKWQTAEVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 740.21637904 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C33H40O19 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 740.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 304 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 740.21637904 52 15 15 0 0 0 0 0 1 -1