56668066 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 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 1 1 1 2 3 4 5 5 6 6 7 8 9 10 11 12 13 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 35 36 36 37 37 37 38 38 38 41 41 41 42 42 42 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 52 53 53 54 54 55 55 55 56 56 56 57 57 57 58 58 58 59 59 59 60 60 60 61 61 62 62 63 63 63 64 64 64 69 69 69 70 70 70 71 71 71 72 72 72 73 73 73 74 74 74 75 75 75 76 76 76 77 78 79 79 79 80 80 80 81 81 82 82 83 84 85 86 87 88 88 89 89 90 90 92 93 93 93 94 94 94 39 40 43 44 61 67 62 68 51 52 65 66 67 68 77 78 86 87 91 29 33 39 30 35 40 37 51 117 38 52 118 43 49 59 44 50 60 57 65 75 58 66 76 53 77 149 54 78 150 83 84 85 181 182 31 43 95 32 44 96 34 97 98 36 99 100 34 101 102 103 104 36 105 106 107 108 39 41 109 40 42 110 45 47 111 46 48 112 55 113 114 56 115 116 119 120 121 122 123 124 65 125 126 66 127 128 53 54 61 129 62 130 131 132 133 134 135 136 63 67 137 64 68 138 139 140 141 142 143 144 71 145 72 146 69 73 147 70 74 148 79 151 152 80 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 81 82 173 174 175 176 177 178 83 85 84 88 86 87 91 89 90 92 179 91 93 92 94 180 183 184 185 186 187 188 2 2 2 2 1 1 1 1 2 2 2 2 2 2 2 2 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 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 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 29 17 31 43 95 3 1 30 18 32 44 96 3 1 37 19 39 41 109 1 1 38 20 42 40 110 2 1 41 37 45 47 111 1 1 42 38 48 46 112 2 1 53 25 51 61 129 3 1 54 26 52 62 130 3 1 57 23 67 63 137 2 1 58 24 64 68 138 1 1 61 5 53 71 145 3 1 62 6 54 72 146 3 1 63 57 73 69 147 2 1 64 58 74 70 148 2 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 12.7709 4.6463 14.455 4.6686 15.9327 6.0938 12.6303 7.8207 18.7593 2 15.8313 4.989 12.5446 9.0594 11.6679 15.1981 14.185 3.9534 13.5382 6.1626 16.3927 4.1734 18.3304 3.6781 14.2765 8.176 11.6679 15.1981 15.1539 3.7058 15.6834 2.7135 14.1241 15.0483 3.1121 2.3474 12.8229 5.8926 13.4861 4.9163 11.8236 6.4047 15.4238 4.421 11.2918 5.9169 11.3561 7.4047 17.0916 3.2105 13.5497 7.0343 14.265 7.3043 11.7593 6.429 17.6315 4.641 17.3616 3.9257 14.9639 6.3414 18.0249 5.2589 18.0604 2.9629 16.6316 5.1309 19.0178 4.8869 14.6939 5.6262 17.4253 6.2487 19.2993 3.4305 13.4164 9.0478 19.4111 5.5048 13.4279 9.908 12.534 10.8019 14.334 12.534 10.8019 9.0019 13.4279 9.908 14.334 9.0019 13.4164 9.9195 15.7674 3.4895 16.1705 16.1161 2.8164 2.1163 13.9576 13.5127 15.5642 14.7606 2.668 3.4957 1.7982 2.0036 12.5169 6.7352 12.1534 6.7072 10.8024 10.832 5.4364 5.4476 14.1082 5.6751 10.8081 11.0663 11.9042 7.4134 8.0246 7.396 17.3471 16.5796 2.5923 3.1493 13.6949 7.2305 12.3074 12.0492 11.2112 5.8965 6.7465 6.9616 18.4671 4.3771 17.208 17.9622 17.5151 4.5264 3.7722 3.325 15.3972 5.7444 17.4093 5.4895 14.817 7.6427 19.6215 18.9836 4.4733 4.3602 15.2909 14.5265 14.0969 5.1929 5.1827 6.0595 16.9291 17.0536 17.9215 6.1607 6.8625 6.3368 19.1457 19.9 19.4528 4.0312 3.2769 2.8298 18.8411 19.655 19.9811 5.9923 5.8879 5.0173 8.4662 8.4662 15.7362 15.1957 12.7964 13.4092 14.0363 9.2996 9.9267 10.5395 5.2291 -4.754 4.2826 -2.8222 1.85 -0.3585 1.688 -3.1781 4.9702 0.6243 3.1648 -1.0784 0.3625 0.3825 -3.1621 -3.1862 5.2455 -3.5211 3.0813 -3.0501 3.7874 -0.8845 3.2921 1.0532 0.3825 -1.1074 -1.1621 -1.1379 4.9978 -2.5522 5.8391 -2.4913 6.2377 6.6038 -4.0506 -3.4155 3.7802 -4.013 4.5302 -3.7911 3.743 -4.872 4.035 -1.8533 4.5899 -5.7449 2.859 -4.858 4.5026 -0.6145 2.0813 -2.5602 1.3824 -1.5973 5.4739 -6.6038 2.5768 0.7832 3.5397 0.0843 2.0977 -1.3273 1.6575 1.5695 4.255 0.3543 2.5653 -0.0885 1.5384 2.4977 3.0606 -2.0262 0.8571 1.4275 3.0444 2.022 -0.1275 -0.6174 0.619 3.284 -1.1274 -1.1274 -1.6621 -1.6621 -1.6412 -2.6621 -2.6621 -1.6412 -3.1967 -3.1967 -2.6829 -2.6829 -4.1967 -4.1967 4.9088 -1.9711 5.4555 6.2832 -1.8798 -2.3247 6.8349 6.1349 6.9477 7.1531 -4.4833 -4.5377 -3.1278 -3.9314 2.9872 -3.901 3.218 -4.3307 4.9705 4.174 -5.3531 -6.1501 3.3251 -2.667 3.1489 2.3109 2.5692 -5.4779 -4.8493 -4.238 5.0675 4.8523 -0.6614 -1.2315 1.1386 -0.9817 5.184 6.022 5.7637 -6.9214 -7.1364 -6.2864 2.4207 1.5912 2.939 3.3862 4.1404 0.2379 0.685 -0.0692 2.5411 -1.1599 1.7313 0.994 0.0787 -0.7912 1.6796 2.1575 2.9596 2.1707 3.2279 3.6575 2.8932 -1.5827 -2.4595 -2.4696 1.2288 0.3609 0.4854 0.8138 1.3395 2.0412 2.4438 2.8909 3.6451 2.1756 2.6227 1.8685 0.3751 0.049 0.8629 2.9009 3.7715 3.6671 -1.3292 -2.9949 -1.4458 -0.5179 -4.1895 -4.8166 -4.2038 -4.2038 -4.8166 -4.1895 8 8 8 8 3 3 5 6 6 5 3 3 5 6 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 15 15 27 27 29 30 37 38 41 42 53 54 57 58 61 62 63 64 81 81 82 82 84 85 86 87 88 89 90 86 87 83 84 31 32 109 110 47 48 25 26 137 138 71 72 73 74 83 85 84 88 87 91 89 90 92 91 92 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE00000000000000000000000000000162C00000304080000000000000810000001E00100000000D3CE1980632CE83C00400A803A5F25C04820800242000088881AD4CD80E663E84F5BB9739A8E6F61198E9C7BAC9308E40000140000A10008000028000142000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-4,6-dimethyl-3-oxo-N9-[(3S,10S)-7,11,14-trimethyl-3,10-bis[(1S)-1-methylpropyl]-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N1-[(3R,10R)-7,11,14-trimethyl-3-[(1R)-1-methylpropyl]-10-[(1S)-1-methylpropyl]-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N9-[(3S,10S)-3,10-bis[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N1-[(3R,10R)-3-[(2R)-butan-2-yl]-10-[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-9-<I>N</I>-[(3<I>S</I>,10<I>S</I>)-3,10-bis[(2<I>S</I>)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-1-<I>N</I>-[(3<I>R</I>,10<I>R</I>)-3-[(2<I>R</I>)-butan-2-yl]-10-[(2<I>S</I>)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-9-N-[(3S,10S)-3,10-bis[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-1-N-[(3R,10R)-3-[(2R)-butan-2-yl]-10-[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxophenoxazine-1,9-dicarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-N9-[(3S,10S)-3,10-bis[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N1-[(3R,10R)-3-[(2R)-butan-2-yl]-10-[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxidanylidene-phenoxazine-1,9-dicarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-3-keto-4,6-dimethyl-N'-[(3S,10S)-2,5,9,12,15-pentaketo-7,11,14-trimethyl-3,10-bis[(1S)-1-methylpropyl]-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N-[(3R,10R)-2,5,9,12,15-pentaketo-7,11,14-trimethyl-3-[(1R)-1-methylpropyl]-10-[(1S)-1-methylpropyl]-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C66H94N12O16/c1-17-31(5)46-63(88)77-27-21-23-40(77)61(86)73(13)29-42(79)75(15)52(33(7)19-3)65(90)92-37(11)48(59(84)69-46)71-57(82)39-26-25-35(9)55-50(39)68-51-44(45(67)54(81)36(10)56(51)94-55)58(83)72-49-38(12)93-66(91)53(34(8)20-4)76(16)43(80)30-74(14)62(87)41-24-22-28-78(41)64(89)47(32(6)18-2)70-60(49)85/h25-26,31-34,37-38,40-41,46-49,52-53H,17-24,27-30,67H2,1-16H3,(H,69,84)(H,70,85)(H,71,82)(H,72,83)/t31-,32+,33-,34-,37?,38?,40?,41?,46-,47+,48?,49?,52-,53+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ICMBEGIECJGHSL-AIRHCGHPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1310.69107496 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C66H94N12O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1311.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C1C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)CC)C)C)C(C)CC)C)N)C)C)C(C)CC)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@H](C)[C@H]1C(=O)N2CCCC2C(=O)N(CC(=O)N([C@H](C(=O)OC(C(C(=O)N1)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)[C@H](N(C(=O)CN(C(=O)C7CCCN7C(=O)[C@H](NC6=O)[C@H](C)CC)C)C)[C@@H](C)CC)C)N)C)C)[C@@H](C)CC)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 356 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1310.69107496 94 14 8 6 0 0 0 0 1 -1