94409 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 17 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 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 8 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 14 15 15 16 16 17 17 18 19 19 20 20 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 32 33 35 35 35 36 36 36 17 18 18 20 14 44 15 45 16 46 19 47 21 25 26 53 32 35 33 36 31 54 34 55 15 16 37 17 38 18 39 19 40 41 42 43 21 22 24 23 48 25 26 27 28 29 30 33 49 32 50 31 51 31 52 34 34 56 57 58 59 60 61 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 2 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 14 4 15 16 37 1 1 15 5 17 14 38 2 1 16 6 18 14 39 2 1 17 2 15 19 40 1 1 18 2 3 16 41 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 8.5991 5.135 6.8671 5.135 3.403 6.8671 2.5369 7.7331 4.2308 9.4651 11.1972 5.9889 11.1972 5.135 4.269 6.001 4.269 6.001 3.403 6.8671 7.7331 6.001 6.001 8.5991 6.8671 5.091 9.4651 8.5991 6.8831 5.083 5.9851 9.4651 10.3312 10.3312 10.3312 11.1972 4.5981 4.269 6.001 4.269 6.001 3.8015 3.0044 4.5981 3.403 6.8671 2 5.4641 9.4651 8.0622 7.4236 4.5449 3.6904 5.4532 11.7341 10.0212 10.8681 10.6412 11.8172 11.1972 10.5772 1.7143 -1.2857 -1.2857 -4.2857 -3.2857 -3.2857 -1.7857 1.2143 1.2112 -2.7857 0.2143 4.2836 -1.7857 -3.2857 -2.7857 -2.7857 -1.7857 -1.7857 -1.2857 -0.2857 0.2143 0.2143 1.2143 -0.2857 1.7143 1.7212 0.2143 -1.2857 2.7558 2.7628 3.2836 -1.7857 -0.2857 -1.2857 -3.2857 1.2143 -3.5957 -3.4057 -3.4057 -1.1657 -1.1657 -0.8107 -0.8107 -4.5957 -3.9057 -3.9057 -1.4757 -0.0957 0.8343 -1.5957 3.0596 3.0707 1.515 4.5957 -1.4757 -3.8226 -3.5957 -2.7487 1.2143 1.8343 1.2143 8 8 5 5 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 15 16 17 18 20 20 22 23 23 24 24 25 26 27 28 29 30 32 33 21 25 4 5 6 19 3 21 22 23 25 26 27 28 29 30 33 32 31 31 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 669 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 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 00000371E0783C0004000000000000000000000000000000000034688100000000000091F400001A00000800000C14B09803320EC00006408802A05200020208002420000088014688C81D373686351EA27963A5E0150FB987CAECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R,6R)-2-[2-(3,5-dimethoxy-4-oxidanyl-phenyl)-5,7-bis(oxidanyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,3R,4S,5R,6R)-2-[[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxy-phenyl)-1-benzopyrylium-3-yl]oxy]-6-methylol-tetrahydropyran-3,4,5-triol;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H24O12.ClH/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23;/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27);1H/t17-,19+,20+,21-,23-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YDIKCZBMBPOGFT-PWUSVEHZSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 528.1034539 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H25ClO12 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 528.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 180 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 528.1034539 36 5 5 0 0 0 0 0 2 -1