59843660 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 29 2 30 3 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 20 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 14 26 18 27 19 28 20 21 7 20 36 8 10 31 9 32 33 11 34 35 13 16 12 15 13 14 17 18 19 37 21 38 22 39 19 24 23 23 40 29 25 41 42 43 44 45 46 47 48 49 50 51 52 53 54 30 1 1 1 1 1 1 2 2 1 1 1 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 1 7 6 8 10 31 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 5.3788 7.0622 8.9077 7.0052 2.7031 5.4447 5.8786 6.8786 7.5021 5.2551 7.2796 6.3786 5.4776 6.2847 8.1491 4.3686 4.861 7.1408 8.0793 6.008 3.4866 3.8802 3.2697 5.5741 6.1374 5.2926 7.8863 9.807 2.2948 2 6.2084 7.4372 6.7406 8.0607 7.8886 4.8264 8.7046 4.3652 5.127 3.6097 5.1303 5.0707 6.6497 6.4867 5.6252 4.6749 5.2391 5.9102 7.5351 8.3972 8.2375 10.0781 10.3646 9.5358 -2.6863 -3.8531 -2.9644 2.6177 0.7952 1.8662 0.9652 0.9652 0.1834 0.1834 -0.7915 -1.2254 -0.7915 -2.2628 -1.365 0.603 -1.5542 -2.8562 -2.4043 2.6924 0.1739 -1.5503 -0.7826 3.5934 4.4196 -3.6825 -4.4196 -2.527 -1.0052 -1.9607 1.4902 1.2342 1.5697 -0.0856 0.6681 1.9125 -1.0895 1.223 -2.1143 -2.1082 4.0263 3.2315 4.0704 4.9319 4.7689 -3.6291 -4.3002 -3.736 -4.9305 -4.7709 -3.9087 -3.0846 -2.2559 -1.9695 5 8 8 8 8 8 8 8 8 8 8 8 8 8 7 10 10 11 11 12 13 14 15 16 17 18 21 22 6 13 16 12 15 14 17 18 19 21 22 19 23 23 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 763 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E37A3800000000000000000000000000000000000000300000000608000000010000601E00100000000C2CC19806320682C004008802A15210008208002020000088810E88C80D272284B11A84302225D6158AA98790F0FF0EA0000108001840004000021000308000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24B2NO5/c1-5-19(27)25-16-9-6-12-10-18(28-2)21(29-3)22(30-4)20(12)13-7-8-15(24-23)17(26)11-14(13)16/h7-8,10-11,16H,5-6,9H2,1-4H3,(H,25,27)/t16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VFCZMMGBCRDLEY-INIZCTEOSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.1840582 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H24B2NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B][B]C1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)CC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B][B]C1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)CC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.1840582 30 1 1 0 0 0 0 0 1 -1