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25 61 65 67 62 78 82 79 83 81 84 85 86 87 86 87 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2970 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371F07FFC00000000000000000000000000000162C00000304080000000000000810000001E00100000000D3CE1980632CE83C00400A803A5F25C04820800242200088881AD4CD80E663E84F5BB9739A8E6F61198E9C7BAC9308E40000140000A10008000028000142000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1-[(7R,10S,16S)-3,10-diisopropyl-7,11,14-trimethyl-12-methylene-2,5,9,15-tetraoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N9-[(7R,10S,16R)-3,10-diisopropyl-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 4,6-dimethyl-3-oxo-N1-[(7R,10S,16S)-7,11,14-trimethyl-12-methylene-2,5,9,15-tetraoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N9-[(7R,10S,16R)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-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 4,6-dimethyl-3-oxo-1-<I>N</I>-[(7<I>R</I>,10<I>S</I>,16<I>S</I>)-7,11,14-trimethyl-12-methylidene-2,5,9,15-tetraoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-<I>N</I>-[(7<I>R</I>,10<I>S</I>,16<I>R</I>)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-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 4,6-dimethyl-3-oxo-1-N-[(7R,10S,16S)-7,11,14-trimethyl-12-methylidene-2,5,9,15-tetraoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-9-N-[(7R,10S,16R)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-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 4,6-dimethyl-3-oxidanylidene-N1-[(7R,10S,16S)-7,11,14-trimethyl-12-methylidene-2,5,9,15-tetrakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N9-[(7R,10S,16R)-7,11,14-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-di(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 N'-[(7R,10S,16R)-3,10-diisopropyl-2,5,9,12,15-pentaketo-7,11,14-trimethyl-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-N-[(7R,10S,16S)-3,10-diisopropyl-2,5,9,15-tetraketo-7,11,14-trimethyl-12-methylene-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/C63H87N11O15/c1-29(2)44-60(83)73-24-18-20-40(73)58(81)69(14)27-34(10)71(16)50(31(5)6)62(85)87-37(13)47(57(80)66-44)68-55(78)39-26-42(75)35(11)53-49(39)64-48-38(23-22-33(9)52(48)89-53)54(77)67-46-36(12)88-63(86)51(32(7)8)72(17)43(76)28-70(15)59(82)41-21-19-25-74(41)61(84)45(30(3)4)65-56(46)79/h22-23,26,29-32,36-37,40-41,44-47,50-51H,10,18-21,24-25,27-28H2,1-9,11-17H3,(H,65,79)(H,66,80)(H,67,77)(H,68,78)/t36-,37-,40+,41-,44?,45?,46?,47?,50+,51+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GZOAYAMRSGYPCC-HBLUXQIUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1237.63831111 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C63H87N11O15 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1238.4 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)C)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(=C)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1C(C(=O)NC(C(=O)N2CCC[C@@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C=C(C5=N4)C(=O)NC6[C@H](OC(=O)[C@@H](N(C(=C)CN(C(=O)[C@@H]7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 312 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1237.63831111 89 10 6 4 0 0 0 0 1 -1