5320835 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 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 13 14 14 15 16 16 17 17 18 18 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 30 30 31 31 32 33 33 34 35 36 36 37 38 39 39 40 41 42 42 43 43 22 26 25 27 26 30 18 59 19 60 27 31 20 61 21 62 23 63 24 64 28 65 29 66 32 40 35 71 34 41 73 44 74 19 20 45 22 46 26 47 23 24 48 28 49 25 50 27 51 29 52 53 54 55 56 57 58 32 34 35 36 33 37 38 39 37 38 67 68 69 40 41 42 43 44 70 44 72 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 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 18 4 19 20 45 1 1 19 5 18 22 46 1 1 20 7 26 18 47 2 1 21 8 23 24 48 1 1 22 1 19 28 49 1 1 23 9 21 25 50 1 1 24 10 27 21 51 2 1 25 2 23 29 52 1 1 26 1 3 20 53 1 1 27 2 6 24 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 5.135 12.0632 6.8671 5.135 3.403 11.1972 6.8671 9.4651 11.1972 9.4651 2.5369 13.7953 7.7331 11.1972 5.135 4.2308 5.9889 5.135 4.269 6.001 10.3312 4.269 11.1972 10.3312 12.0632 6.001 11.1972 3.403 12.9292 6.8671 10.3312 7.7331 8.5991 6.001 10.3312 9.4651 9.4651 8.5991 6.001 6.8671 5.091 6.8831 5.083 5.9851 4.5981 4.269 6.001 10.3312 4.269 11.7341 9.7942 12.6002 6.001 10.6603 3.8015 3.0044 12.5307 13.3278 4.5981 3.403 6.8671 9.4651 11.7341 8.9282 2 14.3322 9.4651 9.4651 8.0622 7.4236 11.1972 4.5449 3.6904 5.4532 -0.5357 -2.5357 -0.5357 -3.5357 -2.5357 -1.0357 -2.5357 -4.0357 -5.0357 -2.0357 -1.0357 -3.5357 1.9643 0.9643 0.4643 1.9612 5.0336 -2.5357 -2.0357 -2.0357 -3.5357 -1.0357 -4.0357 -2.5357 -3.5357 -1.0357 -2.0357 -0.5357 -4.0357 0.4643 -0.5357 0.9643 0.4643 0.9643 0.4643 -1.0357 0.9643 -0.5357 1.9643 2.4643 2.4712 3.5058 3.5128 4.0336 -2.8457 -2.6557 -2.6557 -4.1557 -0.4157 -4.3457 -2.8457 -3.2257 -0.4157 -1.7257 -0.0607 -0.0607 -4.5106 -4.5106 -3.8457 -3.1557 -3.1557 -4.6557 -5.3457 -2.3457 -0.7257 -3.8457 -1.6557 1.5843 -0.8457 3.8096 1.5843 3.8207 2.265 5.3457 8 8 5 6 6 6 5 5 5 6 5 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 33 33 34 35 36 39 39 40 41 42 43 32 40 4 5 7 8 28 9 10 29 3 6 32 34 35 36 37 38 39 37 38 40 41 42 43 44 44 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783E00000000000000000000000000000000000000346881020000000000814000001A00000800000C14B09803300E800006008802A05200020208002420000888014688C81D373686351EA27963A5E0150FB907C8ECBCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-phenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-[3-hydroxy-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1-benzopyran-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-[3-hydroxy-4-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-phenyl]-5,7-bis(oxidanyl)chromen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-phenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)41-12-2-1-8(3-10(12)31)24-25(19(35)16-11(32)4-9(30)5-13(16)40-24)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RPVIQWDFJPYNJM-DEFKTLOSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 626.14829948 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H30O17 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 626.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 286 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 626.14829948 44 10 10 0 0 0 0 0 1 36