60130170 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 8 8 8 8 8 8 8 8 8 7 7 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 22 2 1 1 2 2 3 3 4 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 20 21 22 22 23 25 25 26 26 26 27 27 27 28 29 29 30 31 31 32 33 33 34 34 35 35 36 36 37 37 38 39 13 47 15 48 16 49 19 20 23 58 24 30 61 39 14 26 27 24 56 57 13 14 15 40 19 20 16 41 17 42 18 43 21 22 44 19 24 45 21 23 25 46 28 28 29 50 51 52 53 54 55 30 31 33 32 32 59 60 34 35 36 62 37 63 38 39 38 64 65 66 1 1 1 1 1 1 2 2 1 1 2 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 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 1 12 13 14 15 40 1 1 13 1 12 19 20 1 1 14 10 16 12 41 2 1 15 2 12 17 42 1 1 16 3 14 18 43 3 1 17 15 22 21 44 2 1 18 16 19 24 45 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 6.0678 6.9338 3.4037 4.6839 6.9338 8.6822 3.4075 10.5194 8.7528 5.1854 2.5357 6.0678 6.0678 5.1738 6.9338 4.2678 7.7998 4.2678 5.1738 6.9338 7.7998 8.6938 8.6938 3.4037 9.5998 4.3252 6.0572 9.5998 10.531 10.531 11.4748 11.4748 10.5194 9.6477 11.3796 9.6361 11.3681 10.4963 8.7644 6.8039 5.7149 6.3969 3.7302 7.7933 4.2714 8.6866 5.7578 7.4707 2.8656 4.009 3.7919 4.6414 5.7534 6.5976 6.3609 2 2.5334 9.2155 12.0105 12.0105 11.0528 9.1144 11.9201 11.9014 10.4891 8.2311 2.8318 -0.6682 0.3076 3.2382 3.3318 3.3664 3.3559 3.4095 -3.7256 -0.7028 1.8593 0.8318 1.8318 0.2971 0.3318 0.811 0.8318 1.8526 2.3664 2.3318 1.8318 0.2971 2.3664 2.3559 0.811 -1.2128 -1.1928 1.8526 0.2541 2.4095 0.7893 1.8743 -0.7459 -1.2358 -1.2559 -2.2358 -2.2558 -2.7457 -2.7257 1.2568 -0.0056 0.0218 1.1199 -0.0182 2.4726 -0.3228 3.3687 -0.9782 0.6156 -0.6795 -1.529 -1.7461 -1.7332 -1.4965 -0.6523 2.1714 1.2393 3.6826 0.4772 2.1864 3.7256 -0.9196 -0.9521 -2.572 -3.3657 -2.4095 5 5 5 5 3 5 3 8 8 8 8 8 8 8 8 8 8 8 8 12 13 14 15 16 17 18 25 25 28 29 30 31 33 33 34 35 36 37 40 1 10 2 3 44 24 28 29 30 31 32 32 34 35 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1090 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C000000000000000000000000000000000000003060C1820000000000C14000001E00100800000D7CE198063206834002008802A95290020200002420000888014E08C80A373E8A951284710027F011189987FEFFF7EEA000030000180000C200069400342000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C28H27N2O9/c1-30(2)21-20-22(33)15-9-14-13(12-5-3-4-11(8-12)10-31)6-7-16(32)17(14)23(34)18(15)25(36)28(20,39)26(37)19(24(21)35)27(29)38/h3-10,15,19-22,24,32-35,39H,1-2H3,(H2,29,38)/t15-,19?,20-,21+,22+,24?,28+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 UDCAUIYHNLNZLH-WAOSQKBGSA-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 2021.05.07 535.17165544 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C28H27N2O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1C2C(C3[CH]C4=C(C=CC(=C4C(=C3C(=O)C2(C(=O)C(C1O)C(=O)N)O)O)O)C5=CC=CC(=C5)C=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)[C@@H]1[C@H]2[C@@H]([C@H]3[CH]C4=C(C=CC(=C4C(=C3C(=O)[C@]2(C(=O)C(C1O)C(=O)N)O)O)O)C5=CC=CC(=C5)C=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 199 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 535.17165544 39 7 5 2 0 0 0 0 1 -1