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12.6877 14.4878 10.9557 9.1557 13.5817 10.0618 14.4878 9.1557 13.5701 10.0733 13.2434 3.5319 13.0648 13.0832 2.3353 3.0266 14.1507 13.4656 16.0919 16.0919 1.9295 1.9233 4.5611 3.8792 15.6744 14.9801 3.0499 2.3525 16.1739 6.9804 17.5757 7.3677 14.6919 6.1248 16.7892 17.6047 17.9266 18.0533 17.9242 17.057 7.8929 8.5919 8.0626 7.1846 6.3767 6.036 12.6267 11.7772 2.947 2.3199 13.8854 8.0101 11.5729 11.8097 12.6539 3.8892 4.7335 4.9702 13.0762 6.0085 11.9188 4.2575 12.4554 5.7671 14.9708 8.3226 14.2816 13.7399 13.0505 6.1947 5.3241 5.4285 9.8553 9.4257 10.1901 2.7602 3.1898 3.9541 12.3233 13.0682 13.5307 13.8528 13.881 13.0046 5.2938 6.1476 6.3472 5.4174 4.6113 4.2664 8.62 8.62 15.89 15.3495 12.9502 13.563 14.1901 9.4534 10.0805 10.6933 2.8341 1.3147 2.1071 -1.1797 0.1483 -3.5043 -0.0516 -0.5616 3.9055 -3.3886 0.1283 -4.9942 -4.6162 -1.0916 -1.0716 -4.6403 3.8506 0.5638 2.9558 -2.0283 1.4383 -0.5416 2.3371 -3.7319 -1.0716 -2.5615 -2.6162 -2.592 3.8391 -0.2964 4.7268 -0.3004 5.6387 4.7507 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-2.0004 -2.7833 -4.449 -2.8999 -1.972 -5.6436 -6.2707 -5.6579 -5.6579 -6.2707 -5.6436 8 8 8 8 5 5 5 3 3 3 3 3 3 5 8 8 8 8 8 8 8 8 8 8 8 13 13 27 27 29 30 39 40 54 56 59 60 61 62 79 79 80 80 82 83 84 85 86 87 88 83 85 81 82 93 94 45 46 25 26 69 70 65 66 81 84 82 86 85 87 89 88 90 89 90 0 Compound Canonicalized 5 2019.01.04 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE000000000000000000000000000000000000003C5881020000000000810000001E00100000000D3CE1980632CE83C00400A803A5F25C04820800242000088881AD4CD80E663E84F5BB9739A8E6F61198E9C7BAC8308E40000140000A10008000028000142000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N1-[(3R,16S)-3,10-diisopropyl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]icosan-6-yl]-N9-[(10S,16S)-3,10-diisopropyl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]icosan-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-[(3R,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]eicosan-6-yl]-N9-[(10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]eicosan-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>-[(3<I>R</I>,16<I>S</I>)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]icosan-6-yl]-9-<I>N</I>-[(10<I>S</I>,16<I>S</I>)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]icosan-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-[(3R,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]icosan-6-yl]-9-N-[(10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]icosan-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-[(3R,16S)-7,11,14-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]icosan-6-yl]-N9-[(10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]icosan-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,16S)-3,10-diisopropyl-2,5,9,12,15-pentaketo-7,11,14-trimethyl-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]eicosan-6-yl]-N'-[(10S,16S)-3,10-diisopropyl-2,5,9,12,15-pentaketo-7,11,14-trimethyl-8-oxa-1,4,11,14-tetrazabicyclo[14.4.0]eicosan-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/c1-29(2)44-61(86)75-25-19-17-21-38(75)59(84)71(13)27-40(77)73(15)50(31(5)6)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(32(7)8)74(16)41(78)28-72(14)60(85)39-22-18-20-26-76(39)62(87)45(30(3)4)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)/t35?,36?,38-,39-,44?,45+,46?,47?,50-,51?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BDFMWDIUUOCVLO-MXCQLVJBSA-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 CC1C(C(=O)NC(C(=O)N2CCCCC2C(=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(=O)CN(C(=O)C7CCCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(C(=O)NC(C(=O)N2CCCC[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)NC6C(OC(=O)C(N(C(=O)CN(C(=O)[C@@H]7CCCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)N)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 10 4 6 0 0 0 0 1 -1