9831923 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 11 11 8 8 8 8 8 8 8 8 8 8 8 8 7 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 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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 9 9 10 11 11 12 13 13 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 25 26 26 27 27 28 28 29 31 32 33 33 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 41 42 42 43 43 44 44 45 46 46 47 48 48 49 49 50 50 51 25 36 29 37 30 38 34 39 31 32 41 86 47 52 87 52 53 88 53 18 32 59 17 40 82 46 19 21 54 20 55 56 22 57 58 24 27 23 26 24 25 28 29 30 60 31 61 33 62 30 34 35 34 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 41 43 42 44 52 45 79 45 80 81 47 49 48 50 53 51 83 51 84 85 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 18 15 19 21 54 1 1 17 -1 16 46 47 49 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 0 2.5043 9.8014 11.4849 13.3303 6.7174 7.1258 11.4278 12.4737 8.1436 15.0718 14.2058 5.5455 6.4116 9.8673 10.7417 9.8757 10.3012 11.3012 11.9247 9.6777 11.7022 10.8012 9.9002 10.7074 12.5718 8.7912 9.2836 11.5634 12.5019 7.9093 10.4306 8.3028 7.6923 9.9968 9.7152 12.3089 14.2296 6.4226 11.6077 12.4737 13.3398 11.6077 13.3398 12.4737 9.0096 8.1436 7.2776 9.0096 7.2776 8.1436 14.2058 6.4116 9.6851 11.8598 11.1632 12.4833 12.3113 9.2491 13.1272 8.7879 9.5496 8.0323 10.5554 9.7278 9.4382 9.0975 9.6617 10.3329 11.9577 12.8199 12.6602 14.5008 14.7872 13.9585 5.8302 6.2399 7.0151 11.0708 13.8767 12.4737 10.7417 9.5466 6.7406 8.1436 11.9368 15.6088 5.0086 7.6626 7.6626 2.2443 1.0774 1.9661 3.9254 5.7258 7.5482 14.706 12.206 13.206 14.706 13.706 12.206 6.7967 13.706 13.206 5.8957 5.8957 5.1139 5.1139 4.139 3.7051 4.139 2.6677 3.5656 5.5335 3.3763 2.0743 2.5263 5.1044 7.623 3.3803 4.1479 8.5239 1.248 0.5109 2.4035 2.9698 13.206 13.706 13.206 12.206 12.206 11.706 13.706 13.206 13.706 14.706 14.706 15.206 13.706 13.206 5.9652 6.1648 6.5002 4.8449 5.5987 6.843 3.841 6.1535 2.8163 2.8224 8.7929 9.0825 8.2549 1.3015 0.6303 1.1945 0 0.1597 1.0218 1.8459 2.6747 2.9611 3.1526 2.3774 2.7871 11.896 11.896 11.086 14.326 15.016 15.016 15.826 15.016 13.516 13.396 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 18 21 21 22 22 23 24 25 26 27 28 29 31 33 40 40 41 42 43 44 15 24 27 23 26 25 28 29 30 31 33 30 34 34 41 43 42 44 45 45 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1330 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C30000000000000000000000000000000000000306080000608000000014000001E00180800000C2CC1980632CE82E20600A803A5F25802920C002422001888817FECD80F27369EB59F84716265FE158AF987BCF8FF8EA000014800185000400002900030A000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H25NO6.C14H10N2O6.2Na/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16;17-11-7(13(19)20)3-1-5-9(11)15-16-10-6-2-4-8(12(10)18)14(21)22;;/h7,9-11,16H,6,8H2,1-5H3,(H,23,24);1-6,15,17H,(H,19,20)(H,21,22);;/b;16-10+;;/t16-;;;/m0.../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PQEJOFBJVZUJTG-CPHONIQKSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 747.20161212 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H35N3Na2O12 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 747.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.C1=CC(=C(C(=C1)NN=C2C=CC=C(C2=O)C(=O)O)O)C(=O)O.[Na].[Na] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC.C1=CC(=C(C(=C1)N/N=C/2\C=CC=C(C2=O)C(=O)O)O)C(=O)O.[Na].[Na] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 219 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 747.20161212 53 1 1 0 1 1 0 0 4 -1