30231 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 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 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 35 36 36 36 37 37 38 38 39 39 40 41 41 43 43 43 16 19 21 22 19 25 17 59 21 28 18 60 20 61 23 62 24 63 26 64 31 69 32 70 34 42 43 40 76 17 21 44 18 45 22 46 20 47 23 48 49 26 50 24 51 25 52 27 53 54 55 56 57 58 29 30 32 65 31 66 33 33 34 35 36 67 68 37 71 72 38 39 40 73 41 74 42 42 75 77 78 79 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 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 16 1 21 17 44 2 1 17 4 18 16 45 2 1 18 6 17 22 46 1 1 19 1 20 3 47 2 1 20 7 19 23 48 1 1 21 2 5 16 49 1 1 22 2 18 26 50 1 1 23 8 20 24 51 1 1 24 9 25 23 52 2 1 25 3 27 24 53 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 73 74 75 76 77 78 79 6.8671 5.135 7.7331 5.135 6.8671 3.403 8.5991 10.3312 10.3312 2.5369 5.135 8.5991 6.001 11.1972 11.1972 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 7.7331 6.001 6.001 7.7331 6.8671 6.8671 7.7331 7.7331 8.5991 9.4651 8.5991 10.3312 9.4651 10.3312 11.1972 6.001 4.5981 4.269 7.7331 9.136 6.001 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 10.3312 2 8.27 5.4641 7.9451 8.3437 4.5981 9.136 7.521 7.1225 9.4651 8.0622 9.4651 11.7341 11.8172 11.1972 10.5772 -4.595 -2.595 -3.095 -5.595 -2.595 -4.595 -5.595 -4.595 -2.595 -3.095 0.405 0.405 1.905 4.905 2.905 -4.095 -4.595 -4.095 -4.095 -4.595 -3.095 -3.095 -4.095 -3.095 -2.595 -2.595 -1.595 -1.595 -1.095 -1.095 -0.095 -0.095 0.405 1.405 1.905 2.905 3.405 2.905 4.405 3.405 4.905 4.405 5.905 -4.715 -4.905 -4.715 -4.715 -4.905 -2.475 -2.475 -4.715 -3.405 -2.285 -2.12 -2.12 -1.595 -0.975 -1.595 -5.905 -5.215 -5.905 -4.285 -1.975 -2.785 -1.405 -1.405 1.3224 2.0127 0.095 0.095 3.4876 2.7973 2.285 4.715 5.525 3.215 5.905 6.525 5.905 6 5 6 6 5 5 5 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 16 17 18 19 20 21 22 23 24 25 28 28 29 30 31 32 37 37 38 39 40 41 1 4 6 1 7 5 26 8 9 27 29 30 32 31 33 33 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 2021.10.14 882 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783C00000000000000000000000000000000000000346881000000000000014000001A00000800000C14B09803320E800006008802A05200000208002420000888010688C81D373686351AA27963A5E0150FB907C8ECFCCE20000108000840004000021000108000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[(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-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[[(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]-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)-1-propanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[(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-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[(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-2,6-dihydroxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)propan-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[(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-2,6-bis(oxidanyl)phenyl]-3-(4-methoxy-3-oxidanyl-phenyl)propan-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-[4-[(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-2,6-dihydroxy-phenyl]-3-(3-hydroxy-4-methoxy-phenyl)propan-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ITVGXXMINPYUHD-CUVHLRMHSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 612.20542044 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H36O15 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 612.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)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(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)OC)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 2021.10.14 612.20542044 43 10 10 0 0 0 0 0 1 -1