39859 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 16 8 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 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 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 38 38 39 39 8 9 10 11 18 70 19 71 36 78 37 79 38 80 39 81 82 83 14 16 40 15 17 41 20 21 22 23 24 25 18 42 43 19 44 45 26 46 27 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 28 30 29 31 32 66 33 67 34 68 35 69 36 38 37 39 36 72 37 73 74 75 76 77 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 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 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 18 2 16 26 46 3 1 19 3 17 27 47 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 11.405 2.269 10.539 3.135 11.405 0.5369 8.807 12.2711 10.539 10.905 11.905 4.001 12.2711 4.8671 13.1371 4.001 12.2711 3.135 11.405 5.7331 4.3671 5.3671 14.0031 12.6371 13.6371 3.135 11.405 2.269 10.539 4.001 12.2711 2.269 10.539 4.001 12.2711 3.135 11.405 1.403 9.673 3.4641 11.7341 4.2131 4.6116 12.4831 12.8816 2.5981 11.405 6.0431 6.27 5.4231 4.904 4.0571 3.8301 4.8301 5.6771 5.904 14.3131 14.54 13.6931 13.174 12.3271 12.1002 13.1002 13.9471 14.174 1.732 10.0021 4.538 12.808 2.269 10.539 4.538 12.808 1.0044 1.8015 9.2745 10.0715 3.672 11.942 0 8.27 12.808 10.0021 0.866 6.676 8.542 2.176 4.042 3.676 5.542 1.366 0.366 1.732 0 7.676 9.542 8.176 10.0421 6.676 8.542 6.176 8.042 8.676 9.042 7.31 10.5421 10.9081 9.176 5.176 7.042 4.676 6.542 4.676 6.542 3.676 5.542 3.676 5.542 3.176 5.042 3.176 5.042 7.986 9.852 6.0934 6.7837 7.9594 8.6497 5.866 8.662 8.1391 8.986 9.213 9.352 9.579 8.732 7 6.7731 7.62 10.0051 10.8521 11.079 11.2181 11.445 10.5981 8.866 8.6391 9.486 4.986 6.852 4.986 6.852 7.296 9.162 3.366 5.232 2.7011 2.7011 4.5671 4.5671 1.866 3.732 3.366 5.232 1.056 0.676 3 3 8 8 8 8 8 8 8 8 8 8 8 8 18 19 26 26 27 27 28 29 30 31 32 33 34 35 2 3 28 30 29 31 32 33 34 35 36 37 36 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 309 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B3C00400000000000000000000000000000000000306000000000000000014000001E00100800000C9CE19806320682C002808002204200300200002020000888800E08880A372282911384700025D01198980790E0E40E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-(hydroxymethyl)phenol;sulfuric acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;sulfuric acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(<I>tert</I>-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;sulfuric acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol;sulfuric acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(tert-butylamino)-1-oxidanyl-ethyl]-2-(hydroxymethyl)phenol;sulfuric acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-methylol-phenol;sulfuric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C13H21NO3.H2O4S/c2*1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15;1-5(2,3)4/h2*4-6,12,14-17H,7-8H2,1-3H3;(H2,1,2,3,4) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BNPSSFBOAGDEEL-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 576.27166678 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H44N2O10S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 576.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.OS(=O)(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O.OS(=O)(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 228 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 576.27166678 39 2 0 2 0 0 0 0 3 -1