15944801 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 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 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 26 27 27 28 29 30 30 31 32 32 33 34 34 35 36 36 37 39 41 41 42 42 43 44 21 23 19 25 20 53 22 54 23 28 24 29 25 28 29 33 59 35 60 37 61 38 62 39 63 40 64 43 65 44 66 45 67 20 22 46 21 47 24 48 23 49 50 51 52 26 27 32 30 33 34 31 31 35 36 37 55 38 41 42 39 40 56 38 40 44 57 43 58 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 2 1 1 1 2 2 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 2 19 2 22 20 46 2 1 20 3 19 21 47 1 1 21 1 20 24 48 3 1 22 4 23 19 49 2 1 23 1 5 22 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 5.9296 8.296 7.8301 8.1971 5.4569 4.6912 8.9032 4.13 3.4323 5.168 5.7272 8.5259 6.5474 3.8851 2.4367 2.4612 5.7165 3.7469 8.0372 7.3301 6.3642 7.4657 6.4569 5.3982 8.0372 7.3301 6.3642 5.115 4.4323 5.3982 4.6912 8.0779 6.0791 4.773 5.1442 3.681 7.8161 6.81 4.1402 3.4036 5.4157 3.788 3.446 5.0737 4.089 8.5186 7.9448 6.3642 7.231 6.4488 4.8363 5.7082 7.5201 8.79 8.6749 3.2477 6.0263 3.3895 4.8995 5.6803 9.1242 6.9841 3.2868 2 2.2492 5.5044 3.1363 -1.0143 0.0067 -2.5324 0.5545 -0.1539 -0.9592 1.4726 -1.2672 0.0067 3.3525 3.5024 4.1174 4.6475 3.9342 2.4858 -3.3202 -4.505 -4.8524 -0.9592 -1.6663 -1.9252 -0.1275 -0.1539 -1.6663 0.9726 1.6797 1.9386 -1.0936 0.0067 1.6797 0.9726 2.4048 2.9404 -2.0333 2.6899 1.2267 3.413 3.6826 2.9672 2.2307 -2.7992 -2.2069 -3.1466 -3.739 -3.9127 -1.6598 -1.7473 -2.5452 0.4464 0.4661 -1.9284 -1.1294 -3.0693 0.3731 2.2374 0.7832 -2.6916 -1.7319 3.9114 4.1206 3.9546 5.0876 4.0969 2.0457 -3.9028 -5.0876 -4.96 5 6 3 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 19 20 21 22 23 26 26 27 30 30 31 32 33 34 34 35 36 37 39 41 42 43 44 46 3 24 4 5 27 32 33 31 35 36 37 38 41 42 39 40 38 40 44 43 45 45 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1090 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783E000000000000000000000000000000000000003460C1000000000000015000001A00000800000C14B09803300E80000600880220D208000200002420000088010688C819373282351AA2710125C0150FB987CAECFCCEA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,4,5-trihydroxybenzoic acid [(1R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1<I>R</I>,21<I>S</I>,22<I>R</I>,23<I>R</I>)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0<SUP>4,9</SUP>.0<SUP>10,15</SUP>]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(1R,21S,22R,23R)-6,7,8,11,12,13,22,23-octakis(oxidanyl)-3,16-bis(oxidanylidene)-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-tris(oxidanyl)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3,4,5-trihydroxybenzoic acid [(1R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-diketo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13?,19-,22-,23-,27+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TUSDEZXZIZRFGC-NLRGORRRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 634.08061385 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H22O18 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 634.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2[C@H]([C@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 311 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 634.08061385 45 5 4 1 0 0 0 0 1 -1