58225482 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 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149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 168 169 170 77 78 79 84 80 83 81 82 85 86 87 88 171 88 89 87 90 172 173 174 175 176 177 178 1 1 1 1 2 2 1 1 1 1 2 2 2 2 2 2 1 1 2 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 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 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 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 29 17 31 37 91 3 1 30 18 32 38 92 3 1 39 1 21 41 105 3 1 40 2 22 42 106 3 1 51 25 55 59 132 3 1 52 23 60 65 133 3 1 54 24 61 66 137 3 1 59 5 51 68 140 3 1 62 26 63 64 143 3 1 64 6 62 74 144 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 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10.6908 15.5382 5.4947 16.0691 16.2307 5.5137 5.2469 15.8696 15.1466 14.2886 13.6776 7.0481 6.2187 7.99 7.7414 12.8983 8.138 11.8201 8.7009 10.9643 16.0823 16.4728 6.6587 4.6511 3.8068 11.7351 12.1256 11.7854 10.9412 11.1779 13.5298 13.7469 12.8974 10.0378 9.9289 9.0588 8.7371 9.545 9.8857 17.0283 17.2454 16.3959 5.8049 3.9484 3.5572 3.7744 4.6239 14.6952 10.4374 10.0468 5.0238 5.1766 14.6996 11.0061 12.933 5.7934 1.8465 1.3993 2.1535 6.2409 5.7152 5.0135 15.5829 16.4271 16.1904 3.5682 3.8222 4.6614 5.763 5.6586 4.788 14.7342 15.5785 15.3418 12.9899 12.7728 13.6223 11.955 13.008 12.3809 11.7681 5.7406 5.7406 6.5741 7.2012 7.814 10.0709 10.6837 11.3108 12.9205 12.9164 3.0888 3.1029 1.5989 2.2542 0.3313 0.089 0.049 0.599 4.1372 0.049 0.3514 -1.6843 -4.4755 -0.951 -0.951 -4.4997 3.5988 3.9746 1.6189 3.1376 3.0688 1.5589 2.5565 -0.8909 -0.931 -0.931 -2.4755 -2.9509 3.1088 3.9862 3.7844 4.9359 4.6874 4.573 5.5101 4.9172 2.1089 3.126 3.5788 2.2578 4.5787 2.121 0.619 4.0093 2.0688 5.0686 5.0887 2.9104 1.1947 2.1289 0.069 1.8412 2.2774 -1.4009 0.5589 1.5589 0.109 3.5194 0.579 1.6993 -2.4008 0.069 0.5589 0.579 0.8413 -0.9109 2.3088 1.5688 -1.3808 0.6854 2.4855 -2.8908 -2.9108 1.5789 -1.4409 -1.4409 -2.4409 -2.4409 -2.9755 -2.9755 -3.9755 -3.9755 -2.9547 -2.9547 -4.5102 -4.5102 -3.9963 -3.9963 -5.5101 -5.5101 2.864 4.0589 3.2878 4.1014 5.4768 4.6914 4.886 5.2924 5.1929 4.6319 5.9662 5.9758 4.6597 5.451 3.895 1.6689 4.2625 2.6952 3.3726 0.0389 0.7337 1.8027 4.3131 4.5498 1.4887 2.1836 5.6091 5.3724 4.5282 4.5554 5.4049 5.622 2.5299 3.3999 3.291 0.961 0.6204 1.4283 1.5956 2.4451 2.6622 -0.2348 2.3941 2.5936 1.744 1.9612 -1.7046 2.139 1.4442 0.9931 1.3601 -2.0846 -0.2472 0.8952 -1.2347 2.9095 2.1553 1.7082 1.4808 2.1826 1.6569 -1.9213 -1.6846 -0.8404 0.978 0.1388 0.3928 2.1024 2.973 2.8686 -3.4312 -3.1945 -2.3503 -2.3775 -3.227 -3.4441 -1.4013 1.5861 2.1989 1.5717 -2.6426 -4.3084 -5.5173 -6.1301 -5.503 -5.503 -6.1301 -5.5173 -3.4866 -2.4127 8 8 8 8 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 13 13 27 27 29 30 39 40 51 52 54 59 62 64 77 77 78 78 79 81 82 83 84 85 86 81 82 79 80 31 32 41 42 25 60 61 68 26 74 79 84 80 83 81 85 86 87 88 88 87 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2890 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 21 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00000000000000000000000000000162C00000304080000000000000810000001E00140000000D3CE1980632CE83D00400A803A5F25C04820800242000288881AD4CD90E663E84F5BB9739A8E6F61198E9C7BAD9328E40000140000A10008000028000142000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N1-(3,12-diisopropyl-9,13,16-trimethyl-7,11,14,17-tetraoxo-2,10-dioxa-1,4,13,16-tetrazabicyclo[16.3.0]henicosan-8-yl)-N9-(3,10-diisopropyl-7,11,14-trimethyl-5,9,12,15-tetraoxo-2,8-dioxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-4,6-dimethyl-3-oxo-phenoxazine-1,9-dicarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4,6-dimethyl-3-oxo-N1-[9,13,16-trimethyl-7,11,14,17-tetraoxo-3,12-di(propan-2-yl)-2,10-dioxa-1,4,13,16-tetrazabicyclo[16.3.0]heneicosan-8-yl]-N9-[7,11,14-trimethyl-5,9,12,15-tetraoxo-3,10-di(propan-2-yl)-2,8-dioxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4,6-dimethyl-3-oxo-1-<I>N</I>-[9,13,16-trimethyl-7,11,14,17-tetraoxo-3,12-di(propan-2-yl)-2,10-dioxa-1,4,13,16-tetrazabicyclo[16.3.0]henicosan-8-yl]-9-<I>N</I>-[7,11,14-trimethyl-5,9,12,15-tetraoxo-3,10-di(propan-2-yl)-2,8-dioxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4,6-dimethyl-3-oxo-1-N-[9,13,16-trimethyl-7,11,14,17-tetraoxo-3,12-di(propan-2-yl)-2,10-dioxa-1,4,13,16-tetrazabicyclo[16.3.0]henicosan-8-yl]-9-N-[7,11,14-trimethyl-5,9,12,15-tetraoxo-3,10-di(propan-2-yl)-2,8-dioxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-4,6-dimethyl-3-oxidanylidene-N1-[9,13,16-trimethyl-7,11,14,17-tetrakis(oxidanylidene)-3,12-di(propan-2-yl)-2,10-dioxa-1,4,13,16-tetrazabicyclo[16.3.0]henicosan-8-yl]-N9-[7,11,14-trimethyl-5,9,12,15-tetrakis(oxidanylidene)-3,10-di(propan-2-yl)-2,8-dioxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-(3,12-diisopropyl-7,11,14,17-tetraketo-9,13,16-trimethyl-2,10-dioxa-1,4,13,16-tetrazabicyclo[16.3.0]heneicosan-8-yl)-N'-(3,10-diisopropyl-5,9,12,15-tetraketo-7,11,14-trimethyl-2,8-dioxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl)-3-keto-4,6-dimethyl-phenoxazine-1,9-dicarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C62H90N12O16/c1-29(2)49-61(84)86-35(11)45(40(75)23-24-64-57(31(5)6)89-73-25-17-19-38(73)59(82)69(13)27-41(76)71(49)15)66-55(80)43-44(63)51(78)34(10)53-48(43)65-47-37(22-21-33(9)52(47)88-53)54(79)67-46-36(12)87-62(85)50(30(3)4)72(16)42(77)28-70(14)60(83)39-20-18-26-74(39)90-58(32(7)8)68-56(46)81/h21-22,29-32,35-36,38-39,45-46,49-50,57-58,64H,17-20,23-28,63H2,1-16H3,(H,66,80)(H,67,79)(H,68,81) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BPVPXMKEBRCSPC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1258.65977483 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C62H90N12O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1259.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(=O)CCNC(ON2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7OC(NC6=O)C(C)C)C)C)C(C)C)C)C)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(=O)CCNC(ON2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7OC(NC6=O)C(C)C)C)C)C(C)C)C)C)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 340 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1258.65977483 90 10 0 10 0 0 0 0 1 -1