442679 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 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 8 8 8 8 8 8 8 8 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 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 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 28 29 29 30 30 31 32 32 33 34 35 36 36 37 38 39 39 40 40 41 41 42 43 43 44 44 45 45 46 47 48 48 49 50 50 51 51 53 53 54 54 55 56 56 57 57 59 60 61 62 64 65 29 31 27 33 28 34 30 35 31 37 32 38 33 34 35 37 38 46 83 47 84 49 85 52 86 55 87 58 88 59 89 60 90 61 91 62 92 63 93 64 94 65 95 66 96 67 97 28 29 68 30 69 32 70 31 71 72 73 74 36 41 43 39 45 44 40 42 46 42 48 50 51 47 53 54 56 57 49 75 52 55 58 76 52 60 77 59 78 62 79 61 80 58 65 81 64 82 63 63 66 66 67 67 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 2 27 2 28 29 68 1 1 28 3 27 30 69 1 1 29 1 27 32 70 1 1 30 4 31 28 71 2 1 31 1 5 30 72 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 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 5.986 6.868 8.6382 8.654 6.8802 4.8772 5.8477 9.5216 7.7938 5.1481 5.8772 6.3741 5.3803 9.4464 8.4223 3.3321 2.3079 12.9739 11.2072 10.4015 12.122 12.9507 7.7327 4.2686 12.1297 5.9968 6.868 7.778 6.002 7.7861 6.884 5.136 6.3772 9.51 8.6579 6.8772 6.0122 5.3772 6.3772 4.8772 10.3702 5.3772 9.5258 6.0084 7.9187 6.884 4.8703 3.8357 8.4464 10.3586 11.2419 7.9256 10.3899 9.5297 3.8287 5.1404 6.8724 3.3079 12.1021 11.2188 10.3976 11.2579 12.0905 6.8686 5.1366 11.2617 6.0006 7.6009 7.7697 5.2626 8.3212 7.4203 4.9755 4.516 8.2225 3.5319 9.8181 11.2491 10.3875 8.994 4.6047 7.4106 6.6778 5.0766 9.7544 9.0423 2.7121 2 13.5072 11.7405 9.8658 12.6601 13.4912 7.7303 3.7329 12.1321 5.4587 0.5419 -1.9996 -1.0027 1.0455 2.0697 -1.9655 -3.6798 0.4872 2.5489 2.063 -1.9655 -6.3338 -6.3338 -4.5757 -6.3496 -6.3496 -4.5757 -0.5528 -3.5326 5.0388 2.0322 -2.5527 5.573 5.5597 4.0322 6.5663 -0.9996 -0.4927 -0.4996 0.5489 1.0697 -0.9996 -2.8315 -0.5128 2.0455 -3.6976 2.5663 -2.8315 -4.5636 -3.6976 -1.0227 -4.5636 2.5422 3.5663 -3.6815 -5.4736 -5.4736 -3.6815 -4.5795 -2.0227 -0.5328 -5.4816 2.0388 3.5422 -5.4816 4.063 4.0697 -4.5795 -1.0428 -2.5326 4.0388 2.5355 -2.0427 5.0697 5.063 3.5355 5.5663 -1.4302 -1.1127 -0.0803 0.2358 1.3807 -0.4007 -0.9996 -3.141 -3.141 -2.3264 0.0872 1.4189 3.8542 3.7509 3.7617 -6.8742 -6.8742 -4.0375 -6.3519 -6.3519 -4.0375 -0.869 -3.8488 5.3509 2.3401 -2.2489 6.193 5.2476 4.6522 6.8742 5 5 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 27 28 29 30 31 36 36 39 40 40 41 41 42 43 43 44 44 45 46 47 48 49 50 51 53 54 55 56 57 59 60 61 62 64 65 68 3 70 4 5 39 45 46 42 48 50 51 47 53 54 56 57 49 52 55 58 52 60 59 62 61 58 65 64 63 63 66 66 67 67 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1770 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 26 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07C3E000000000000000000000000000000000000003460C1830000000000015400001A00000800000C14B09803300E80000600880220D208000200002420000088010688C819273282351AA2710125C0150FB987CAECFCCEA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 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 [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(10<I>R</I>,11<I>S</I>,12<I>R</I>,13<I>S</I>,15<I>R</I>)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.0<SUP>2,7</SUP>.0<SUP>10,15</SUP>]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-12,13-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 3,4,5-trihydroxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexakis(oxidanyl)-8,18-bis(oxidanylidene)-12,13-bis[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] 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 [(10R,11S,12R,13S,15R)-12,13-digalloyloxy-3,4,5,21,22,23-hexahydroxy-8,18-diketo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C41H30O26/c42-15-1-10(2-16(43)26(15)50)36(57)65-34-33-23(9-62-39(60)13-7-21(48)29(53)31(55)24(13)25-14(40(61)64-33)8-22(49)30(54)32(25)56)63-41(67-38(59)12-5-19(46)28(52)20(47)6-12)35(34)66-37(58)11-3-17(44)27(51)18(45)4-11/h1-8,23,33-35,41-56H,9H2/t23-,33-,34+,35-,41+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JCGHAEBIBSEQAD-UUUCSUBKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 938.10253106 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C41H30O26 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 938.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[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)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 444 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 938.10253106 67 5 5 0 0 0 0 0 1 -1