157395 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 14 14 15 15 16 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 31 32 32 33 33 34 34 36 37 37 38 38 39 40 40 43 44 45 45 46 46 47 48 50 50 51 52 52 53 54 54 55 55 56 57 58 59 59 61 62 62 63 63 65 66 27 35 28 41 29 43 30 75 32 48 37 51 36 77 35 39 78 42 79 41 44 81 43 47 83 49 84 48 51 56 87 57 88 58 89 60 90 61 91 64 92 65 93 66 94 67 95 28 30 68 29 69 32 70 31 71 33 36 37 72 34 35 38 39 42 73 74 40 44 42 41 45 46 47 49 76 50 54 49 55 52 56 53 53 57 59 58 80 62 63 60 61 60 64 82 64 66 85 65 86 67 67 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 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 2 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 2 1 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 27 1 28 30 68 3 1 28 2 27 29 69 3 1 29 3 28 32 70 3 1 30 4 27 31 71 3 1 32 5 29 37 72 3 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 9.1281 8.7125 7.4604 10.0458 7.4851 6.1519 11.7942 11.0209 13.5262 13.5262 8.897 12.9868 5.8138 12.7892 11.0269 7.3354 5.7515 5.9066 4.9281 9.2385 7.9207 2.9085 2.2094 3.7737 4.073 2.9271 9.1281 8.6112 7.6348 10.0342 10.9281 7.0618 10.9281 11.7942 10.0342 11.7942 6.0655 11.3063 12.6602 10.3862 9.3925 12.6602 6.5204 12.0719 10.3242 6.8617 11.9749 6.9121 11.1103 6.2184 5.5358 5.2337 4.8924 7.8901 5.9159 6.5588 4.5759 8.2532 3.8696 7.583 3.5489 5.4926 5.3429 3.1934 4.3466 4.4963 3.9234 8.6939 8.1478 8.0823 9.5003 6.7066 5.4478 6.012 10.5862 9.7666 12.3311 14.0631 13.5262 8.2835 13.4872 3.6648 12.7299 10.4659 5.8478 5.6053 6.1115 4.5347 9.4524 8.5308 2.2976 2 4.0361 3.4553 2.5718 -0.5995 -1.4393 0.7701 1.9559 -1.9402 0.0485 1.9213 -1.2756 -1.0787 0.9213 -3.0603 -2.1315 0.4038 -4.0638 -4.8804 -3.6658 1.9135 4.5594 4.3861 3.364 4.9321 4.0445 2.1192 -4.2261 -0.775 -2.4141 0.4421 -0.4303 -0.2146 0.956 0.4213 -1.0342 -0.5787 -1.0787 -1.1133 0.9213 -0.9478 -1.9677 -0.5787 -2.3941 -2.1917 0.4213 1.1114 -2.5351 -3.3451 2.0513 -3.4832 -2.7598 -3.8839 2.8169 0.937 2.6425 1.7026 2.2171 -2.6734 3.8013 3.4502 3.1934 1.5051 3.9909 3.2764 -1.7674 -3.4929 2.2974 -3.4065 -1.681 -2.5005 0.8847 -0.8423 0.2145 1.2711 -1.5423 -0.8942 -1.5655 2.2597 -3.6161 2.2313 -0.7687 1.5413 1.7379 -2.4976 0.92 -4.6809 -5.1446 -1.2592 -4.0546 5.1446 4.8654 3.946 5.0426 3.9387 1.5356 -4.7878 -0.7214 -2.9223 3 3 3 3 8 8 3 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 31 32 33 34 36 38 38 39 40 44 45 46 46 47 50 52 52 53 54 55 55 56 57 58 59 61 62 63 65 66 1 2 3 4 33 36 5 34 39 42 40 44 42 45 47 49 50 54 49 56 53 57 59 58 62 63 60 61 60 64 64 66 65 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 1880 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 16 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07C3E000000000000000000000000000000000000003460C1830000000000915400001A00000800000C14A09802300E80000600880220D208000200002420000088010688C809373282351A82710125C0150BB987CAECFCCEA0000308001840004000061000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-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 [10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0<SUP>5,18</SUP>.0<SUP>6,11</SUP>]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0<SUP>2,7</SUP>]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [10-[2,3,4,7,8,9,19-heptakis(oxidanyl)-12,17-bis(oxidanylidene)-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-3,4,5,17,18,19-hexakis(oxidanyl)-8,14-bis(oxidanylidene)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-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 [10-(2,3,4,7,8,9,19-heptahydroxy-12,17-diketo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-diketo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MMQXBTULXAEKQE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 936.08688099 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C41H28O26 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 936.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 455 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 936.08688099 67 5 0 5 0 0 0 0 1 -1