56674979 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 11 12 12 13 14 15 15 16 17 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 27 28 28 28 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 37 37 37 38 38 39 40 40 41 42 42 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 54 55 55 56 56 57 57 57 58 58 58 59 59 60 60 63 63 63 64 64 64 65 65 65 66 66 66 67 67 68 68 71 71 71 72 72 72 73 74 75 75 75 76 76 76 77 77 78 78 79 80 81 82 83 84 84 85 85 86 86 88 89 89 89 90 90 90 39 41 43 44 59 69 60 70 53 54 61 62 67 161 68 162 69 70 82 83 73 74 87 31 36 39 32 38 41 43 51 57 44 52 58 40 53 109 42 54 110 61 63 71 62 64 72 55 73 139 56 74 140 79 80 81 165 166 33 43 91 34 44 92 35 93 94 37 95 96 36 97 98 99 100 38 101 102 103 104 40 45 105 42 46 106 47 48 107 49 50 108 111 112 113 114 115 116 117 118 119 120 121 122 61 123 124 62 125 126 55 56 59 127 60 128 129 130 131 132 133 134 65 135 66 136 67 69 137 68 70 138 141 142 143 144 145 146 75 147 76 148 149 150 151 152 153 154 77 78 155 156 157 158 159 160 79 81 80 84 82 83 87 85 86 88 163 87 89 88 90 164 167 168 169 170 171 172 2 2 2 2 1 1 1 1 2 2 2 2 1 1 1 1 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 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 2 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 31 19 33 43 91 3 1 32 20 34 44 92 3 1 40 23 39 45 105 1 1 42 24 46 41 106 2 1 55 27 53 59 127 3 1 56 28 54 60 128 3 1 59 5 55 65 135 3 1 60 6 56 66 136 3 1 63 25 69 67 137 2 1 64 26 68 70 138 1 1 67 11 75 63 147 2 1 68 12 76 64 148 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 17.5778 7.9168 15.0686 6.092 12.7649 5.6903 15.7537 8.9153 12.7805 2 14.0083 5.4908 11.255 4.1803 11.1452 12.0219 9.4053 14.6754 16.789 6.1151 14.1853 4.36 15.7337 7.4254 12.4749 3.2375 13.7538 7.8954 11.1452 14.6754 15.9173 5.2434 16.1152 4.5141 17.1027 17.5183 4.9297 5.9171 16.8006 16.6965 6.9753 7.6954 15.0571 5.2318 17.5 8.6217 17.3861 18.4173 9.4112 8.7585 14.1738 3.4998 15.2437 7.9154 14.2438 7.4054 13.1854 4.3485 13.7338 6.4055 13.1738 2.9899 12.7449 4.2004 14.3333 6.0335 13.7186 5.1791 12.255 4.6903 11.5061 2.5223 12.8936 8.8953 14.4027 6.0833 12.9052 9.3853 12.0113 10.2792 13.8113 12.0113 10.2792 8.4792 12.9052 9.3853 13.8113 8.4792 12.8936 9.3968 15.4119 4.6738 16.1089 15.498 3.9812 4.1429 17.69 16.9669 17.8895 18.0511 5.0654 4.3423 6.5343 5.9234 16.5842 8.1579 16.9313 9.196 15.3506 6.8099 16.7702 17.3155 18.0021 18.6642 18.9861 18.1705 9.0306 9.9007 9.7917 9.3727 8.8433 8.1443 14.7937 14.1666 3.816 2.9665 13.6238 8.0254 13.1782 12.5654 13.1925 3.7285 4.3413 4.9684 13.5277 5.7988 13.2554 4.2287 14.2943 7.5792 14.8295 14.7051 13.8371 6.609 5.8029 5.458 13.2945 4.7656 11.6596 10.9054 11.3526 2.089 2.0788 2.9556 13.9505 14.8268 14.8549 5.7002 6.5708 6.4664 14.612 4.8711 7.9435 7.9435 15.2135 14.673 12.2737 12.8865 13.5136 8.7769 9.404 10.0168 1.4372 2.9719 2.0464 1.1452 1.1146 -1.3071 -0.8418 0.2289 5.4441 0.957 4.0314 0.7315 1.9633 -2.1557 -4.4095 -0.8849 -0.6429 -4.4336 3.0664 3.1451 3.5363 1.1653 0.8901 1.1122 3.8095 -0.1538 -0.8649 -1.4915 -2.4095 -2.3853 3.5564 2.6551 4.5305 3.3307 4.645 3.742 4.2337 4.1193 2.0665 1.1601 2.6351 2.075 3.0464 1.6552 0.5648 2.4519 -0.4287 0.9629 1.8381 3.4425 4.5363 1.6752 0.0184 0.2404 0.0068 -0.6198 3.5248 0.1653 0.867 -0.6082 4.5247 0.8151 2.8466 -0.4238 1.6674 0.32 3.0743 -0.2186 1.9748 -1.2955 4.0571 -0.8527 -1.3749 -1.5031 2.3449 -0.9292 -2.3748 -2.3748 -2.9095 -2.9095 -2.8887 -3.9095 -3.9095 -2.8887 -4.4441 -4.4441 -3.9303 -3.9303 -5.4441 -5.4441 3.9156 2.4103 5.1505 4.5894 3.6477 2.8341 4.8436 5.25 3.2454 4.0589 4.8387 4.4323 4.1782 4.7392 0.5504 1.6621 0.3179 2.6855 1.3776 1.0384 -0.3581 -1.0447 -0.4993 0.3942 1.2098 1.5316 1.3486 1.4575 2.3276 3.3576 4.0566 3.5273 4.5434 5.1562 2.2085 1.9914 -0.0003 -0.6269 4.1448 3.5176 2.9048 0.1725 -0.4546 0.1582 1.4518 -0.4802 2.167 0.4258 -1.1687 -2.0248 1.2956 2.1636 2.0391 0.5507 0.8955 0.0894 3.5265 0.2433 4.6578 4.2106 3.4564 -0.4092 -1.286 -1.2961 1.9208 1.8926 2.769 -1.4167 -1.3123 -0.4417 4.1726 0.7117 -2.5766 -4.2424 -2.6933 -1.7653 -5.4369 -6.064 -5.4512 -5.4512 -6.064 -5.4369 8 8 8 8 3 3 5 6 3 3 3 3 5 6 5 5 8 8 8 8 8 8 8 8 8 8 8 15 15 29 29 31 32 40 42 55 56 59 60 63 64 67 68 77 77 78 78 80 81 82 83 84 85 86 82 83 79 80 33 34 45 46 27 28 65 66 137 138 11 12 79 81 80 84 83 87 85 86 88 87 88 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371F07FFE00000000000000000000000000000162C00000304080000000000000810000001E00100800000D3CE1980632CE83C00600A803A5F25C04820800242000088881AD4CD80E763E84F5BB9779A8E7F61198E9C7BAC9308E40000140000A10008000028000142000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N9-[(3S,10S)-10-[(1S)-1-hydroxyethyl]-3-isopropyl-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)-10-[(1S)-1-hydroxyethyl]-3-isopropyl-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-oxo-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)-10-[(1S)-1-hydroxyethyl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N1-[(3R,10R)-10-[(1S)-1-hydroxyethyl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-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>)-10-[(1<I>S</I>)-1-hydroxyethyl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-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>)-10-[(1<I>S</I>)-1-hydroxyethyl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-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)-10-[(1S)-1-hydroxyethyl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-1-N-[(3R,10R)-10-[(1S)-1-hydroxyethyl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3-propan-2-yl-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-4,6-dimethyl-3-oxidanylidene-N9-[(3S,10S)-7,11,14-trimethyl-10-[(1S)-1-oxidanylethyl]-2,5,9,12,15-pentakis(oxidanylidene)-3-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N1-[(3R,10R)-7,11,14-trimethyl-10-[(1S)-1-oxidanylethyl]-2,5,9,12,15-pentakis(oxidanylidene)-3-propan-2-yl-8-oxa-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-[(3R,10R)-10-[(1S)-1-hydroxyethyl]-3-isopropyl-2,5,9,12,15-pentaketo-7,11,14-trimethyl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N'-[(3S,10S)-10-[(1S)-1-hydroxyethyl]-3-isopropyl-2,5,9,12,15-pentaketo-7,11,14-trimethyl-8-oxa-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/C60H82N12O18/c1-25(2)40-57(84)71-21-15-17-34(71)55(82)67(11)23-36(75)69(13)46(29(7)73)59(86)88-31(9)42(53(80)63-40)65-51(78)33-20-19-27(5)49-44(33)62-45-38(39(61)48(77)28(6)50(45)90-49)52(79)66-43-32(10)89-60(87)47(30(8)74)70(14)37(76)24-68(12)56(83)35-18-16-22-72(35)58(85)41(26(3)4)64-54(43)81/h19-20,25-26,29-32,34-35,40-43,46-47,73-74H,15-18,21-24,61H2,1-14H3,(H,63,80)(H,64,81)(H,65,78)(H,66,79)/t29-,30-,31?,32?,34?,35?,40-,41+,42?,43?,46-,47+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UEPYIYZYKGRQJT-DSVXELMJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1258.58700381 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C60H82N12O18 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)NC(C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)O1)C(C)O)C)C)C(C)C)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)C)C)C)C(C)O)C)N)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(=O)N[C@H](C(=O)N2CCCC2C(=O)N(CC(=O)N([C@H](C(=O)O1)[C@H](C)O)C)C)C(C)C)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(C)C)C)C)[C@H](C)O)C)N)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 396 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1258.58700381 90 12 6 6 0 0 0 0 1 -1