44631480 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 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 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 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 26 27 27 28 28 30 31 31 32 32 33 33 34 34 35 37 37 38 39 40 41 41 42 42 43 45 47 47 48 48 49 49 50 50 51 51 52 53 55 56 24 30 25 35 26 64 27 39 28 36 29 67 29 30 35 38 70 36 40 73 43 75 44 74 39 45 76 46 77 52 78 53 79 54 80 55 81 56 82 57 83 25 26 58 27 59 28 60 29 61 62 63 31 32 37 33 38 34 40 36 42 41 43 65 44 47 45 48 49 46 66 44 46 50 51 53 68 52 69 56 71 55 72 54 54 57 57 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 2 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 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 2 1 1 1 2 1 1 2 1 2 24 1 25 26 58 3 1 25 2 24 27 59 3 1 26 3 24 28 60 3 1 27 4 25 29 61 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 8.1381 8.412 9.8628 6.4291 9.604 5.6638 7.264 9.6343 6.8118 6.8897 8.7108 7.7503 5.108 5.108 5.055 9.5162 11.2901 7.3511 10.5515 9.334 2.2373 4.9855 3.0026 8.6381 8.0293 9.604 7.0379 10.3111 6.6552 8.6381 7.7721 7.7721 8.6381 9.5041 7.8032 9.5041 6.8781 6.8781 5.4377 8.622 8.1859 10.4141 5.972 5.972 9.5201 10.4221 4.8289 9.1774 7.5772 5.2116 3.8375 7.9599 9.5601 8.9513 3.2287 4.6028 3.6114 8.0194 7.6519 9.1656 6.4232 10.7495 10.7495 10.4617 6.8853 10.9474 5.4265 9.5548 6.9625 6.3564 5.8263 3.6002 7.7431 4.5698 4.5698 10.0519 11.8258 6.7364 10.7888 8.9566 2 4.6081 2.3879 0.9083 -1.6749 -1.1824 -1.4139 1.1977 0.4339 1.0967 1.6872 -2.3378 4.809 2.8831 5.3058 1.7502 3.7985 -0.3595 6.3436 5.3195 -5.9028 -4.5771 -6.1638 -2.609 -4.7178 -4.4568 0.0423 -0.751 -0.2165 -0.6205 0.4906 0.3034 1.7744 2.2744 3.2744 3.7744 3.2744 -2.4683 2.2744 1.7397 3.809 -1.2834 4.8159 -3.3922 3.7812 2.2535 3.2952 5.3436 4.8228 -2.0767 -3.5227 -4.1855 -3.0006 -1.9462 -5.1094 -4.4466 -5.2399 -2.7395 -3.7939 -3.6634 0.0829 -1.2429 -0.6549 -0.5396 0.0522 0.929 -1.3429 1.1197 3.465 1.0067 -3.0308 -4.1046 5.1251 -3.0815 -1.3734 5.9258 3.4906 2.0581 6.6557 5.0074 -5.8218 -5.1499 -6.6557 -2.0362 -5.2097 -4.3758 3 3 3 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 24 25 26 27 31 31 32 33 33 34 37 38 40 41 41 42 43 45 47 47 48 49 50 51 52 53 55 56 1 2 3 29 32 37 38 34 40 42 43 44 45 48 49 46 44 46 50 51 53 52 56 55 54 54 57 57 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1450 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 23 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07C3E000000000000000000000000000000000000003060C1800000000000015400001A00000800000C14A09802300E80000600880220D208020200002420000088014688C809373682351E82710125E0150BB987CAECFCCEA0000108001840004000021000308000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3-bis[oxo-(3,4,5-trihydroxyphenyl)methoxy]propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.0<SUP>2,7</SUP>]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-[3,4,5,11,17,18,19-heptakis(oxidanyl)-8,14-bis(oxidanylidene)-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-2,3-bis[[3,4,5-tris(oxidanyl)phenyl]carbonyloxy]propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-digalloyloxy-3-(3,4,5,11,17,18,19-heptahydroxy-8,14-diketo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C34H26O23/c35-12-1-8(2-13(36)21(12)42)31(50)56-28(29(30(48)49)57-32(51)9-3-14(37)22(43)15(38)4-9)27-18(41)7-54-33(52)10-5-16(39)23(44)25(46)19(10)20-11(34(53)55-27)6-17(40)24(45)26(20)47/h1-6,18,27-29,35-47H,7H2,(H,48,49) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KZEYIYXACMUTRM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 802.08648707 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C34H26O23 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 802.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C(=O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C(=O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 406 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 802.08648707 57 4 0 4 0 0 0 0 1 -1