440308 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 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 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 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 24 24 25 26 27 27 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 37 37 38 38 39 40 43 44 22 23 21 25 19 53 20 54 23 26 24 28 25 26 28 35 61 36 62 39 63 40 64 41 65 42 66 43 67 44 68 45 69 20 21 46 22 47 23 48 24 49 50 51 52 27 29 31 32 30 33 34 37 38 36 55 35 56 40 57 39 58 41 41 44 59 43 60 42 42 45 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 19 3 20 21 46 1 1 20 4 19 22 47 1 1 21 2 23 19 48 2 1 22 1 20 24 49 1 1 23 1 5 21 50 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 6.8671 8.5991 6.8671 5.135 8.5991 5.135 9.4651 7.7331 3.403 12.9292 11.1972 10.3312 12.0632 12.9292 12.0632 2.5369 6.001 4.269 6.8671 6.001 7.7331 6.001 7.7331 5.135 9.4651 8.5991 10.3312 4.269 9.4651 4.269 10.3312 11.1972 10.3312 9.4651 12.0632 11.1972 5.135 3.403 10.3312 11.1972 12.0632 11.1972 3.403 5.135 4.269 6.3301 6.001 7.7331 6.001 7.7331 4.5244 4.923 6.3301 4.5981 9.7942 11.1972 10.3312 8.9282 5.672 2.866 13.4662 10.6603 9.7942 12.6002 12.9292 12.0632 2 6.001 3.732 -0.5 -2.5 -3.5 -2.5 -0.5 0.5 -1 1 0.5 -2 -5 3.5 0.5 -4 2.5 4 4 5 -2.5 -2 -2 -1 -1 -0.5 -2 0.5 -2.5 1 1 2 -3.5 -2 0.5 2 -2.5 -4 2.5 2.5 2.5 1 -3.5 2 3.5 3.5 4 -2.81 -2.62 -2.62 -0.38 -0.38 -0.3923 -1.0826 -3.81 -2.19 -3.81 -1.38 -0.12 2.31 2.19 2.19 -2.31 -5.31 3.81 0.81 -4.62 3.12 3.69 4.62 5.31 5 6 6 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 19 20 21 22 23 27 27 29 29 30 30 31 32 33 34 35 36 37 38 39 40 43 44 3 4 2 24 5 31 32 33 34 37 38 36 35 40 39 41 41 44 43 42 42 45 45 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1010 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 18 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783E000000000000000000000000000000000000003460C1000000000000015000001A00000800000C14B09803300E80000600880220D208000200002420000088010688C819373282351AA2710125C0150FB987CAEC3CCE20000108000040004000021000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]tetrahydropyran-2-yl]methyl 3,4,5-trihydroxybenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-2-oxanyl]methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>,6<I>S</I>)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4S,5R,6S)-3,4-dihydroxy-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2R,3S,4S,5R,6S)-3,4-bis(oxidanyl)-5,6-bis[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]oxan-2-yl]methyl 3,4,5-tris(oxidanyl)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3,4,5-trihydroxybenzoic acid [(2R,3S,4S,5R,6S)-5,6-digalloyloxy-3,4-dihydroxy-tetrahydropyran-2-yl]methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H24O18/c28-11-1-8(2-12(29)18(11)34)24(39)42-7-17-21(37)22(38)23(44-25(40)9-3-13(30)19(35)14(31)4-9)27(43-17)45-26(41)10-5-15(32)20(36)16(33)6-10/h1-6,17,21-23,27-38H,7H2/t17-,21-,22+,23-,27+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LLENXGNWVNSBQG-VFTFQOQOSA-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 2021.10.14 636.09626391 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H24O18 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 636.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 311 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 636.09626391 45 5 5 0 0 0 0 0 1 -1