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12.9889 8.6204 13.0005 9.4805 12.1065 10.3745 13.9066 12.1065 10.3745 8.5745 13.0005 9.4805 13.9066 8.5745 12.9889 9.4921 14.1865 2.9831 14.3497 13.9827 2.3263 1.8498 11.7773 11.6342 13.2185 12.3975 3.1855 3.971 1.8632 2.3604 11.8696 6.8412 10.4833 6.9279 11.0876 11.5597 6.1215 6.4246 13.3006 5.6623 10.6127 9.746 9.8782 8.006 8.3437 7.5345 15.2646 16.0045 4.1115 4.0166 14.357 7.4298 9.7762 9.4573 10.2741 7.1254 7.995 7.8828 16.1408 15.7959 14.9898 2.1324 1.5906 2.28 15.2684 5.5378 17.6607 4.0074 17.8955 5.1442 14.3896 7.2153 15.3653 14.7382 14.1254 4.9151 4.6784 5.5226 18.4969 19.0226 18.3208 3.2829 2.415 2.2905 18.7428 19.2685 18.5668 16.7174 17.0623 17.8685 4.6692 3.8012 3.6768 5.8392 6.381 5.6916 8.0388 8.0388 15.3088 14.7683 12.369 12.9818 13.6089 8.8722 9.4993 10.1121 4.903 -5.6633 3.4986 -3.0087 1.1398 -0.2505 0.8725 -3.2475 4.8528 -0.7268 2.8543 -1.289 0.0985 0.1185 -3.4261 -3.4502 5.0711 -4.8475 2.4803 -3.4537 4.5688 -2.3275 3.1383 0.3117 0.1185 -1.3714 -1.4261 -1.4019 5.2131 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0.2649 2.5222 2.6467 1.7788 0.8536 1.543 2.0848 -1.5932 -3.259 -1.7098 -0.7819 -4.4535 -5.0806 -4.4678 -4.4678 -5.0806 -4.4535 8 8 8 8 3 3 5 6 5 5 3 3 3 3 5 6 8 8 8 8 8 8 8 8 8 8 8 15 15 27 27 29 30 37 38 41 42 53 54 59 60 61 62 79 79 80 80 82 83 84 85 86 87 88 84 85 81 82 31 32 107 108 47 48 25 26 69 70 65 66 81 83 82 86 85 89 87 88 90 89 90 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3070 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 10 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-N9-[(3S,10R)-10-isopropyl-7,11,14-trimethyl-3-[(1S)-1-methylpropyl]-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N1-[(3R,10S)-10-isopropyl-7,11,14-trimethyl-3-[(1R)-1-methylpropyl]-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,10R)-3-[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N1-[(3R,10S)-3-[(2R)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-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>R</I>)-3-[(2<I>S</I>)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-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>S</I>)-3-[(2<I>R</I>)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-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,10R)-3-[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-1-N-[(3R,10S)-3-[(2R)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-10-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-N9-[(3S,10R)-3-[(2S)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-10-propan-2-yl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N1-[(3R,10S)-3-[(2R)-butan-2-yl]-7,11,14-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-10-propan-2-yl-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-N-[(3R,10S)-10-isopropyl-2,5,9,12,15-pentaketo-7,11,14-trimethyl-3-[(1R)-1-methylpropyl]-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N'-[(3S,10R)-10-isopropyl-2,5,9,12,15-pentaketo-7,11,14-trimethyl-3-[(1S)-1-methylpropyl]-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/C64H90N12O16/c1-17-31(7)44-61(86)75-25-19-21-38(75)59(84)71(13)27-40(77)73(15)50(29(3)4)63(88)90-35(11)46(57(82)67-44)69-55(80)37-24-23-33(9)53-48(37)66-49-42(43(65)52(79)34(10)54(49)92-53)56(81)70-47-36(12)91-64(89)51(30(5)6)74(16)41(78)28-72(14)60(85)39-22-20-26-76(39)62(87)45(32(8)18-2)68-58(47)83/h23-24,29-32,35-36,38-39,44-47,50-51H,17-22,25-28,65H2,1-16H3,(H,67,82)(H,68,83)(H,69,80)(H,70,81)/t31-,32+,35?,36?,38?,39?,44-,45+,46?,47?,50+,51-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XLGPRYUFOGVPMM-LCXLAZBWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1282.65977483 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C64H90N12O16 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1283.5 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)C)C)N)C)C)C(C)C)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(C)C)C)N)C)C)C(C)C)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 1282.65977483 92 12 6 6 0 0 0 0 1 -1