dilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate

C220H297BBr3Li2N45O48S10 — CID 158909181

IUPACdilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate
SMILESC.C.C.C.C.C.C1CCNC1.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](n3ncc(Sc4ncccn4)c(-c4ccsc4)c3=O)CN2C1=O.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](n3ncc(Sc4ncccn4)c(Sc4ncccn4)c3=O)CN2C1=O.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](n3ncc(Br)c(Br)c3=O)C[C@H]1C(=O)N2.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](n3ncc(Sc4ncccn4)c(-c4ccsc4)c3=O)C[C@H]1C(=O)N2.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](n3ncc(Sc4ncccn4)c(Br)c3=O)C[C@H]1C(=O)N2.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](n3ncc(Sc4ncccn4)c(Sc4ncccn4)c3=O)C[C@H]1C(=O)N2.O.O.OB(O)c1ccsc1.[Li+].[Li+].[OH-].[OH-]
InChIInChI=1S/C37H45N9O7S2.C37H45N7O7S2.C35H41N9O7S2.C35H41N7O7S2.C33H42BrN7O7S.C29H39Br2N5O7.C4H5BO2S.C4H9N.6CH4.2Li.4H2O/c1-5-52-32(50)37-20-23(37)13-9-7-6-8-10-14-25(43-35(51)53-36(2,3)4)30(48)45-22-24(19-26(45)29(47)44-37)46-31(49)28(55-34-40-17-12-18-41-34)27(21-42-46)54-33-38-15-11-16-39-33;1-5-50-33(48)37-19-24(37)12-9-7-6-8-10-13-26(41-35(49)51-36(2,3)4)31(46)43-21-25(18-27(43)30(45)42-37)44-32(47)29(23-14-17-52-22-23)28(20-40-44)53-34-38-15-11-16-39-34;1-34(2,3)51-33(50)41-23-12-8-6-4-5-7-11-21-18-35(21,30(48)49)42-27(45)24-17-22(20-43(24)28(23)46)44-29(47)26(53-32-38-15-10-16-39-32)25(19-40-44)52-31-36-13-9-14-37-31;1-34(2,3)49-33(48)39-24-11-8-6-4-5-7-10-22-17-35(22,31(46)47)40-28(43)25-16-23(19-41(25)29(24)44)42-30(45)27(21-12-15-50-20-21)26(18-38-42)51-32-36-13-9-14-37-32;1-5-47-29(45)33-17-20(33)12-9-7-6-8-10-13-22(38-31(46)48-32(2,3)4)27(43)40-19-21(16-23(40)26(42)39-33)41-28(44)25(34)24(18-37-41)49-30-35-14-11-15-36-30;1-5-42-26(40)29-14-17(29)11-9-7-6-8-10-12-20(33-27(41)43-28(2,3)4)24(38)35-16-18(13-21(35)23(37)34-29)36-25(39)22(31)19(30)15-32-36;6-5(7)4-1-2-8-3-4;1-2-4-5-3-1;;;;;;;;;;;;/h9,11-13,15-18,21,23-26H,5-8,10,14,19-20,22H2,1-4H3,(H,43,51)(H,44,47);9,11-12,14-17,20,22,24-27H,5-8,10,13,18-19,21H2,1-4H3,(H,41,49)(H,42,45);7,9-11,13-16,19,21-24H,4-6,8,12,17-18,20H2,1-3H3,(H,41,50)(H,42,45)(H,48,49);7,9-10,12-15,18,20,22-25H,4-6,8,11,16-17,19H2,1-3H3,(H,39,48)(H,40,43)(H,46,47);9,11-12,14-15,18,20-23H,5-8,10,13,16-17,19H2,1-4H3,(H,38,46)(H,39,42);9,11,15,17-18,20-21H,5-8,10,12-14,16H2,1-4H3,(H,33,41)(H,34,37);1-3,6-7H;5H,1-4H2;6*1H4;;;4*1H2/q;;;;;;;;;;;;;;2*+1;;;;/p-2/b13-9-;12-9-;11-7-;10-7-;12-9-;11-9-;;;;;;;;;;;;;;/t23-,24-,25+,26+,37-;24-,25-,26+,27+,37-;21-,22-,23+,24+,35-;22-,23-,24+,25+,35-;20-,21-,22+,23+,33-;17-,18-,20+,21+,29-;;;;;;;;;;;;;;/m111111............../s1
InChIKeyFRJPBWGAMZALGD-BWXRJVEUSA-L
MW4925.14 g/mol
LogP20.42
Rot. Bonds39

About dilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate

dilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate (PubChem CID 158909181) has the molecular formula C220H297BBr3Li2N45O48S10 and a molecular weight of 4925.14 g/mol. Its IUPAC name is dilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate.

Molecular Properties

Compound Namedilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate
PubChem CID158909181
Molecular FormulaC220H297BBr3Li2N45O48S10
Molecular Weight4925.14 g/mol
Exact Mass4918.74
IUPAC Namedilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate
SMILESC.C.C.C.C.C.C1CCNC1.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](n3ncc(Sc4ncccn4)c(-c4ccsc4)c3=O)CN2C1=O.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](n3ncc(Sc4ncccn4)c(Sc4ncccn4)c3=O)CN2C1=O.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](n3ncc(Br)c(Br)c3=O)C[C@H]1C(=O)N2.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](n3ncc(Sc4ncccn4)c(-c4ccsc4)c3=O)C[C@H]1C(=O)N2.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](n3ncc(Sc4ncccn4)c(Br)c3=O)C[C@H]1C(=O)N2.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](n3ncc(Sc4ncccn4)c(Sc4ncccn4)c3=O)C[C@H]1C(=O)N2.O.O.OB(O)c1ccsc1.[Li+].[Li+].[OH-].[OH-]
InChIInChI=1S/C37H45N9O7S2.C37H45N7O7S2.C35H41N9O7S2.C35H41N7O7S2.C33H42BrN7O7S.C29H39Br2N5O7.C4H5BO2S.C4H9N.6CH4.2Li.4H2O/c1-5-52-32(50)37-20-23(37)13-9-7-6-8-10-14-25(43-35(51)53-36(2,3)4)30(48)45-22-24(19-26(45)29(47)44-37)46-31(49)28(55-34-40-17-12-18-41-34)27(21-42-46)54-33-38-15-11-16-39-33;1-5-50-33(48)37-19-24(37)12-9-7-6-8-10-13-26(41-35(49)51-36(2,3)4)31(46)43-21-25(18-27(43)30(45)42-37)44-32(47)29(23-14-17-52-22-23)28(20-40-44)53-34-38-15-11-16-39-34;1-34(2,3)51-33(50)41-23-12-8-6-4-5-7-11-21-18-35(21,30(48)49)42-27(45)24-17-22(20-43(24)28(23)46)44-29(47)26(53-32-38-15-10-16-39-32)25(19-40-44)52-31-36-13-9-14-37-31;1-34(2,3)49-33(48)39-24-11-8-6-4-5-7-10-22-17-35(22,31(46)47)40-28(43)25-16-23(19-41(25)29(24)44)42-30(45)27(21-12-15-50-20-21)26(18-38-42)51-32-36-13-9-14-37-32;1-5-47-29(45)33-17-20(33)12-9-7-6-8-10-13-22(38-31(46)48-32(2,3)4)27(43)40-19-21(16-23(40)26(42)39-33)41-28(44)25(34)24(18-37-41)49-30-35-14-11-15-36-30;1-5-42-26(40)29-14-17(29)11-9-7-6-8-10-12-20(33-27(41)43-28(2,3)4)24(38)35-16-18(13-21(35)23(37)34-29)36-25(39)22(31)19(30)15-32-36;6-5(7)4-1-2-8-3-4;1-2-4-5-3-1;;;;;;;;;;;;/h9,11-13,15-18,21,23-26H,5-8,10,14,19-20,22H2,1-4H3,(H,43,51)(H,44,47);9,11-12,14-17,20,22,24-27H,5-8,10,13,18-19,21H2,1-4H3,(H,41,49)(H,42,45);7,9-11,13-16,19,21-24H,4-6,8,12,17-18,20H2,1-3H3,(H,41,50)(H,42,45)(H,48,49);7,9-10,12-15,18,20,22-25H,4-6,8,11,16-17,19H2,1-3H3,(H,39,48)(H,40,43)(H,46,47);9,11-12,14-15,18,20-23H,5-8,10,13,16-17,19H2,1-4H3,(H,38,46)(H,39,42);9,11,15,17-18,20-21H,5-8,10,12-14,16H2,1-4H3,(H,33,41)(H,34,37);1-3,6-7H;5H,1-4H2;6*1H4;;;4*1H2/q;;;;;;;;;;;;;;2*+1;;;;/p-2/b13-9-;12-9-;11-7-;10-7-;12-9-;11-9-;;;;;;;;;;;;;;/t23-,24-,25+,26+,37-;24-,25-,26+,27+,37-;21-,22-,23+,24+,35-;22-,23-,24+,25+,35-;20-,21-,22+,23+,33-;17-,18-,20+,21+,29-;;;;;;;;;;;;;;/m111111............../s1
InChIKeyFRJPBWGAMZALGD-BWXRJVEUSA-L
XLogP20.42
TPSA1271.53 Ų
H-Bond Donors17
H-Bond Acceptors81
Rotatable Bonds39
Heavy Atoms329
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004925.14
LogP ≤ 520.42
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1081

Analyze dilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (1S,4R,6S,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 90722579
lithium;sodium;(1S,4R,6S,7Z,14S,18R)-18-(4-azido-6-oxo-5-thiophen-3-ylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4-azido-5-bromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4-azido-6-oxo-5-thiophen-3-ylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-5-thiophen-3-yl-4-(1,2,4-triazol-1-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;thiophen-3-ylboronic acid;azide;hydroxide;hydrate
CID 160701057
ethyl (1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-di(thiophen-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91482402
ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70309607
(1S,4R,6S,14R,18R)-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-18-[6-oxo-4,5-di(thiophen-3-yl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91120206
(1S,4R,6S,14S,18S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-3-phenyl-4-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91485370
(1S,4R,6S,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[5-(4-thiophen-3-ylphenyl)tetrazol-2-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 91154801
ethyl (1S,4R,6S,7Z,14S)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-18-(5-methyltetrazol-2-yl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 159075430
ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67289451
ethyl (1S,4R,6S,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68789818
ethyl (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70316392
ethyl (1S,4R,6S,14S)-18-(6-bromo-4,5-dimethylbenzotriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 91134064

Frequently Asked Questions

What is the IUPAC name of dilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate?
The IUPAC name of dilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate (CID 158909181) is dilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate.
What is the SMILES notation for dilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate?
The canonical SMILES for dilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate is C.C.C.C.C.C.C1CCNC1.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](n3ncc(Sc4ncccn4)c(-c4ccsc4)c3=O)CN2C1=O.CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)O)NC(=O)[C@@H]2C[C@@H](n3ncc(Sc4ncccn4)c(Sc4ncccn4)c3=O)CN2C1=O.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](n3ncc(Br)c(Br)c3=O)C[C@H]1C(=O)N2.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](n3ncc(Sc4ncccn4)c(-c4ccsc4)c3=O)C[C@H]1C(=O)N2.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](n3ncc(Sc4ncccn4)c(Br)c3=O)C[C@H]1C(=O)N2.CCOC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](n3ncc(Sc4ncccn4)c(Sc4ncccn4)c3=O)C[C@H]1C(=O)N2.O.O.OB(O)c1ccsc1.[Li+].[Li+].[OH-].[OH-].
What is the InChIKey of dilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate?
The InChIKey is FRJPBWGAMZALGD-BWXRJVEUSA-L. The full InChI is InChI=1S/C37H45N9O7S2.C37H45N7O7S2.C35H41N9O7S2.C35H41N7O7S2.C33H42BrN7O7S.C29H39Br2N5O7.C4H5BO2S.C4H9N.6CH4.2Li.4H2O/c1-5-52-32(50)37-20-23(37)13-9-7-6-8-10-14-25(43-35(51)53-36(2,3)4)30(48)45-22-24(19-26(45)29(47)44-37)46-31(49)28(55-34-40-17-12-18-41-34)27(21-42-46)54-33-38-15-11-16-39-33;1-5-50-33(48)37-19-24(37)12-9-7-6-8-10-13-26(41-35(49)51-36(2,3)4)31(46)43-21-25(18-27(43)30(45)42-37)44-32(47)29(23-14-17-52-22-23)28(20-40-44)53-34-38-15-11-16-39-34;1-34(2,3)51-33(50)41-23-12-8-6-4-5-7-11-21-18-35(21,30(48)49)42-27(45)24-17-22(20-43(24)28(23)46)44-29(47)26(53-32-38-15-10-16-39-32)25(19-40-44)52-31-36-13-9-14-37-31;1-34(2,3)49-33(48)39-24-11-8-6-4-5-7-10-22-17-35(22,31(46)47)40-28(43)25-16-23(19-41(25)29(24)44)42-30(45)27(21-12-15-50-20-21)26(18-38-42)51-32-36-13-9-14-37-32;1-5-47-29(45)33-17-20(33)12-9-7-6-8-10-13-22(38-31(46)48-32(2,3)4)27(43)40-19-21(16-23(40)26(42)39-33)41-28(44)25(34)24(18-37-41)49-30-35-14-11-15-36-30;1-5-42-26(40)29-14-17(29)11-9-7-6-8-10-12-20(33-27(41)43-28(2,3)4)24(38)35-16-18(13-21(35)23(37)34-29)36-25(39)22(31)19(30)15-32-36;6-5(7)4-1-2-8-3-4;1-2-4-5-3-1;;;;;;;;;;;;/h9,11-13,15-18,21,23-26H,5-8,10,14,19-20,22H2,1-4H3,(H,43,51)(H,44,47);9,11-12,14-17,20,22,24-27H,5-8,10,13,18-19,21H2,1-4H3,(H,41,49)(H,42,45);7,9-11,13-16,19,21-24H,4-6,8,12,17-18,20H2,1-3H3,(H,41,50)(H,42,45)(H,48,49);7,9-10,12-15,18,20,22-25H,4-6,8,11,16-17,19H2,1-3H3,(H,39,48)(H,40,43)(H,46,47);9,11-12,14-15,18,20-23H,5-8,10,13,16-17,19H2,1-4H3,(H,38,46)(H,39,42);9,11,15,17-18,20-21H,5-8,10,12-14,16H2,1-4H3,(H,33,41)(H,34,37);1-3,6-7H;5H,1-4H2;6*1H4;;;4*1H2/q;;;;;;;;;;;;;;2*+1;;;;/p-2/b13-9-;12-9-;11-7-;10-7-;12-9-;11-9-;;;;;;;;;;;;;;/t23-,24-,25+,26+,37-;24-,25-,26+,27+,37-;21-,22-,23+,24+,35-;22-,23-,24+,25+,35-;20-,21-,22+,23+,33-;17-,18-,20+,21+,29-;;;;;;;;;;;;;;/m111111............../s1.
What are the key properties of dilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate?
dilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate has a molecular weight of 4925.14 g/mol, XLogP of 20.42, 39 rotatable bonds, 17 hydrogen bond donors, and 81 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;ethyl (1S,4R,6S,7Z,14S,18R)-18-(5-bromo-6-oxo-4-pyrimidin-2-ylsulfanylpyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-18-(4,5-dibromo-6-oxopyridazin-1-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate;methane;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[6-oxo-4,5-bis(pyrimidin-2-ylsulfanyl)pyridazin-1-yl]-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;(1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-(6-oxo-4-pyrimidin-2-ylsulfanyl-5-thiophen-3-ylpyridazin-1-yl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid;pyrrolidine;thiophen-3-ylboronic acid;dihydroxide;dihydrate is sourced from PubChem (CID 158909181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).