70629307 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 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 20 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 -1 5 -1 2 2 3 3 4 5 6 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 21 21 22 23 24 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 48 48 48 49 49 49 50 50 50 51 51 51 18 20 19 21 46 47 46 47 12 26 27 28 13 29 30 31 14 32 33 34 15 35 36 37 16 22 17 23 16 24 17 25 52 53 38 42 46 39 43 47 22 24 23 25 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 89 90 91 92 93 40 94 95 41 96 97 44 98 99 45 100 101 102 103 104 105 106 107 48 108 109 49 110 111 50 112 113 51 114 115 116 117 118 119 120 121 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 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 18 2 38 42 46 3 1 19 3 39 43 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 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 7.1962 9.7942 6.3301 8.0622 7.1962 7.1962 5.4641 8.0622 4.5981 11.5263 2.866 8.9282 4.5981 10.6603 3.732 9.7942 3.732 8.9282 6.3301 9.7942 5.4641 8.9282 5.4641 10.6603 4.5981 7.1962 8.5622 7.5622 4.5981 5.5981 3.5981 12.3923 11.0263 12.0263 2 3.366 2.366 8.4282 7.3301 7.4282 7.8301 9.4282 5.3301 6.9282 8.8301 8.0622 6.3301 5.9282 9.3301 5.4282 10.3301 9.7942 3.1951 8.3913 6.001 11.1972 4.5981 6.8862 6.6592 7.5062 8.0252 8.8722 9.0991 8.0991 7.2522 7.0252 5.2181 4.5981 3.9781 5.5981 6.2181 5.5981 3.5981 2.9781 3.5981 12.0823 12.9292 12.7023 10.4893 10.7163 11.5632 12.5632 12.3363 11.4893 1.69 1.4631 2.31 2.8291 3.676 3.903 2.903 2.056 1.8291 8.3205 9.0108 7.2225 7.9127 7.5359 6.8456 7.9378 7.2475 9.9651 9.7382 8.8913 5.3301 4.7101 5.3301 6.8205 7.5108 8.7225 9.4127 6.0359 5.3456 9.4378 8.7475 4.8913 5.1182 5.9651 10.3301 10.9501 10.3301 -0.567 -3.067 2.933 -1.067 0.433 -2.567 0.433 -6.067 5.933 -6.067 2.933 -5.567 4.933 -5.567 3.433 -6.067 4.433 -2.567 1.933 -4.067 3.433 -4.567 4.433 -4.567 2.933 -6.567 -6.933 -5.201 6.933 5.933 5.933 -6.567 -6.933 -5.201 2.433 2.067 3.799 -3.433 1.933 -3.433 2.799 -1.701 1.933 -4.299 2.799 -2.067 0.933 -4.299 3.6651 -5.1651 3.6651 -6.687 4.743 -4.257 4.743 -4.257 2.313 -6.03 -6.877 -7.1039 -7.243 -7.47 -6.623 -4.891 -4.664 -5.511 6.933 7.553 6.933 5.313 5.933 6.553 6.553 5.933 5.313 -7.1039 -6.877 -6.03 -6.623 -7.47 -7.243 -5.511 -4.664 -4.891 2.97 2.123 1.8961 1.757 1.53 2.377 4.109 4.336 3.489 -4.0436 -3.6451 1.3224 1.721 -2.8224 -3.221 3.4096 3.0111 -2.011 -1.164 -1.391 2.553 1.933 1.313 -4.9096 -4.5111 2.1885 2.587 -3.6885 -4.087 4.2756 3.8771 -4.8551 -5.702 -5.4751 3.0451 3.6651 4.2851 8 8 8 8 8 8 8 8 3 3 8 8 8 8 12 12 13 13 14 14 15 15 18 19 20 20 21 21 16 22 17 23 16 24 17 25 42 43 22 24 23 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 405 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07C3800600008000000000000000000000000000000306000000000000000014000001A04000000000E0080D800320980000008880220D20800020000200810008819000088082032A0111080200024800028880788C8E08F80000280000000000000050000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;2-(3,5-ditert-butylphenyl)sulfanyl-2-methyl-heptanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;2-[(3,5-ditert-butylphenyl)thio]-2-methylheptanoate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;2-(3,5-di<I>tert</I>-butylphenyl)sulfanyl-2-methylheptanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;2-(3,5-ditert-butylphenyl)sulfanyl-2-methylheptanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;2-(3,5-ditert-butylphenyl)sulfanyl-2-methyl-heptanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 calcium;2-[(3,5-ditert-butylphenyl)thio]-2-methyl-enanthate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/2C22H36O2S.Ca/c2*1-9-10-11-12-22(8,19(23)24)25-18-14-16(20(2,3)4)13-17(15-18)21(5,6)7;/h2*13-15H,9-12H2,1-8H3,(H,23,24);/q;;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IONJLAAHCJPNRS-UHFFFAOYSA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 766.4341439 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C44H70CaO4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 767.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(C)(C(=O)[O-])SC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C.CCCCCC(C)(C(=O)[O-])SC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C.[Ca+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(C)(C(=O)[O-])SC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C.CCCCCC(C)(C(=O)[O-])SC1=CC(=CC(=C1)C(C)(C)C)C(C)(C)C.[Ca+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 131 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 766.4341439 51 2 0 2 0 0 0 0 3 -1