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

C159H206BBr3LiN40NaO39S4 — CID 160701057

IUPAClithium;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
SMILESCC(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(-n4cncn4)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(N=[N+]=[N-])c(-c4ccsc4)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(N=[N+]=[N-])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(N=[N+]=[N-])c(Br)c3=O)C[C@H]1C(=O)N2.O.OB(O)c1ccsc1.[Li+].[N-]=[N+]=[N-].[Na+].[OH-]
InChIInChI=1S/C33H40N8O7S.C33H42N8O7S.C31H38N8O7S.C29H39Br2N5O7.C29H39BrN8O7.C4H5BO2S.Li.N3.Na.2H2O/c1-32(2,3)48-31(47)37-23-10-8-6-4-5-7-9-21-14-33(21,30(45)46)38-27(42)24-13-22(16-39(24)28(23)43)41-29(44)26(20-11-12-49-17-20)25(15-35-41)40-19-34-18-36-40;1-5-47-30(45)33-16-21(33)11-9-7-6-8-10-12-23(36-31(46)48-32(2,3)4)28(43)40-18-22(15-25(40)27(42)37-33)41-29(44)26(20-13-14-49-19-20)24(17-35-41)38-39-34;1-30(2,3)46-29(45)34-21-10-8-6-4-5-7-9-19-14-31(19,28(43)44)35-25(40)23-13-20(16-38(23)26(21)41)39-27(42)24(18-11-12-47-17-18)22(15-33-39)36-37-32;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;1-5-44-26(42)29-14-17(29)11-9-7-6-8-10-12-19(33-27(43)45-28(2,3)4)24(40)37-16-18(13-21(37)23(39)34-29)38-25(41)22(30)20(15-32-38)35-36-31;6-5(7)4-1-2-8-3-4;;1-3-2;;;/h7,9,11-12,15,17-19,21-24H,4-6,8,10,13-14,16H2,1-3H3,(H,37,47)(H,38,42)(H,45,46);9,11,13-14,17,19,21-23,25H,5-8,10,12,15-16,18H2,1-4H3,(H,36,46)(H,37,42);7,9,11-12,15,17,19-21,23H,4-6,8,10,13-14,16H2,1-3H3,(H,34,45)(H,35,40)(H,43,44);9,11,15,17-18,20-21H,5-8,10,12-14,16H2,1-4H3,(H,33,41)(H,34,37);9,11,15,17-19,21H,5-8,10,12-14,16H2,1-4H3,(H,33,43)(H,34,39);1-3,6-7H;;;;2*1H2/q;;;;;;+1;-1;+1;;/p-1/b9-7-;11-9-;9-7-;2*11-9-;;;;;;/t21-,22-,23+,24+,33-;21-,22-,23+,25+,33-;19-,20-,21+,23+,31-;17-,18-,20+,21+,29-;17-,18-,19+,21+,29-;;;;;;/m11111....../s1
InChIKeyKACRQMWRFGUJOI-HOVMDECRSA-M
MW3710.36 g/mol
LogP13.41
Rot. Bonds26

About 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

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 (PubChem CID 160701057) has the molecular formula C159H206BBr3LiN40NaO39S4 and a molecular weight of 3710.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;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
PubChem CID160701057
Molecular FormulaC159H206BBr3LiN40NaO39S4
Molecular Weight3710.36 g/mol
Exact Mass3705.19
IUPAC Namelithium;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
SMILESCC(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(-n4cncn4)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(N=[N+]=[N-])c(-c4ccsc4)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(N=[N+]=[N-])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(N=[N+]=[N-])c(Br)c3=O)C[C@H]1C(=O)N2.O.OB(O)c1ccsc1.[Li+].[N-]=[N+]=[N-].[Na+].[OH-]
InChIInChI=1S/C33H40N8O7S.C33H42N8O7S.C31H38N8O7S.C29H39Br2N5O7.C29H39BrN8O7.C4H5BO2S.Li.N3.Na.2H2O/c1-32(2,3)48-31(47)37-23-10-8-6-4-5-7-9-21-14-33(21,30(45)46)38-27(42)24-13-22(16-39(24)28(23)43)41-29(44)26(20-11-12-49-17-20)25(15-35-41)40-19-34-18-36-40;1-5-47-30(45)33-16-21(33)11-9-7-6-8-10-12-23(36-31(46)48-32(2,3)4)28(43)40-18-22(15-25(40)27(42)37-33)41-29(44)26(20-13-14-49-19-20)24(17-35-41)38-39-34;1-30(2,3)46-29(45)34-21-10-8-6-4-5-7-9-19-14-31(19,28(43)44)35-25(40)23-13-20(16-38(23)26(21)41)39-27(42)24(18-11-12-47-17-18)22(15-33-39)36-37-32;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;1-5-44-26(42)29-14-17(29)11-9-7-6-8-10-12-19(33-27(43)45-28(2,3)4)24(40)37-16-18(13-21(37)23(39)34-29)38-25(41)22(30)20(15-32-38)35-36-31;6-5(7)4-1-2-8-3-4;;1-3-2;;;/h7,9,11-12,15,17-19,21-24H,4-6,8,10,13-14,16H2,1-3H3,(H,37,47)(H,38,42)(H,45,46);9,11,13-14,17,19,21-23,25H,5-8,10,12,15-16,18H2,1-4H3,(H,36,46)(H,37,42);7,9,11-12,15,17,19-21,23H,4-6,8,10,13-14,16H2,1-3H3,(H,34,45)(H,35,40)(H,43,44);9,11,15,17-18,20-21H,5-8,10,12-14,16H2,1-4H3,(H,33,41)(H,34,37);9,11,15,17-19,21H,5-8,10,12-14,16H2,1-4H3,(H,33,43)(H,34,39);1-3,6-7H;;;;2*1H2/q;;;;;;+1;-1;+1;;/p-1/b9-7-;11-9-;9-7-;2*11-9-;;;;;;/t21-,22-,23+,24+,33-;21-,22-,23+,25+,33-;19-,20-,21+,23+,31-;17-,18-,20+,21+,29-;17-,18-,19+,21+,29-;;;;;;/m11111....../s1
InChIKeyKACRQMWRFGUJOI-HOVMDECRSA-M
XLogP13.41
TPSA1104.30 Ų
H-Bond Donors14
H-Bond Acceptors56
Rotatable Bonds26
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003710.36
LogP ≤ 513.41
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1056

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
(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
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
(1S,4R,6S,7Z,14S)-18-(4,5-dimethyltriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70965303
(1S,4S,6S,7Z,14R,18S)-18-(4,5-dipropyltriazol-2-yl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 15976190

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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(-n4cncn4)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(N=[N+]=[N-])c(-c4ccsc4)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(N=[N+]=[N-])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(N=[N+]=[N-])c(Br)c3=O)C[C@H]1C(=O)N2.O.OB(O)c1ccsc1.[Li+].[N-]=[N+]=[N-].[Na+].[OH-].
What is the InChIKey of 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?
The InChIKey is KACRQMWRFGUJOI-HOVMDECRSA-M. The full InChI is InChI=1S/C33H40N8O7S.C33H42N8O7S.C31H38N8O7S.C29H39Br2N5O7.C29H39BrN8O7.C4H5BO2S.Li.N3.Na.2H2O/c1-32(2,3)48-31(47)37-23-10-8-6-4-5-7-9-21-14-33(21,30(45)46)38-27(42)24-13-22(16-39(24)28(23)43)41-29(44)26(20-11-12-49-17-20)25(15-35-41)40-19-34-18-36-40;1-5-47-30(45)33-16-21(33)11-9-7-6-8-10-12-23(36-31(46)48-32(2,3)4)28(43)40-18-22(15-25(40)27(42)37-33)41-29(44)26(20-13-14-49-19-20)24(17-35-41)38-39-34;1-30(2,3)46-29(45)34-21-10-8-6-4-5-7-9-19-14-31(19,28(43)44)35-25(40)23-13-20(16-38(23)26(21)41)39-27(42)24(18-11-12-47-17-18)22(15-33-39)36-37-32;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;1-5-44-26(42)29-14-17(29)11-9-7-6-8-10-12-19(33-27(43)45-28(2,3)4)24(40)37-16-18(13-21(37)23(39)34-29)38-25(41)22(30)20(15-32-38)35-36-31;6-5(7)4-1-2-8-3-4;;1-3-2;;;/h7,9,11-12,15,17-19,21-24H,4-6,8,10,13-14,16H2,1-3H3,(H,37,47)(H,38,42)(H,45,46);9,11,13-14,17,19,21-23,25H,5-8,10,12,15-16,18H2,1-4H3,(H,36,46)(H,37,42);7,9,11-12,15,17,19-21,23H,4-6,8,10,13-14,16H2,1-3H3,(H,34,45)(H,35,40)(H,43,44);9,11,15,17-18,20-21H,5-8,10,12-14,16H2,1-4H3,(H,33,41)(H,34,37);9,11,15,17-19,21H,5-8,10,12-14,16H2,1-4H3,(H,33,43)(H,34,39);1-3,6-7H;;;;2*1H2/q;;;;;;+1;-1;+1;;/p-1/b9-7-;11-9-;9-7-;2*11-9-;;;;;;/t21-,22-,23+,24+,33-;21-,22-,23+,25+,33-;19-,20-,21+,23+,31-;17-,18-,20+,21+,29-;17-,18-,19+,21+,29-;;;;;;/m11111....../s1.
What are the key properties of 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?
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 has a molecular weight of 3710.36 g/mol, XLogP of 13.41, 26 rotatable bonds, 14 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160701057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).