About [(1S,2R,5S,6S,12R,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;[(1S,2R,5S,6S,12R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-12-yl] benzoate;N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[(1S,2R,6S,12S,13R,14S,16R)-6,13-dimethyl-14-(methylaminomethyl)-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;(1S,2R,5S,6R,12R,13R,14R,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol
[(1S,2R,5S,6S,12R,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;[(1S,2R,5S,6S,12R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-12-yl] benzoate;N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[(1S,2R,6S,12S,13R,14S,16R)-6,13-dimethyl-14-(methylaminomethyl)-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;(1S,2R,5S,6R,12R,13R,14R,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol (PubChem CID 159210931) has the molecular formula C132H161ClF6N6O21S2Si2
and a molecular weight of 2437.51 g/mol. Its IUPAC name is [(1S,2R,5S,6S,12R,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;[(1S,2R,5S,6S,12R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-12-yl] benzoate;N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[(1S,2R,6S,12S,13R,14S,16R)-6,13-dimethyl-14-(methylaminomethyl)-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;(1S,2R,5S,6R,12R,13R,14R,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol.
Frequently Asked Questions
What is the IUPAC name of [(1S,2R,5S,6S,12R,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;[(1S,2R,5S,6S,12R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-12-yl] benzoate;N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[(1S,2R,6S,12S,13R,14S,16R)-6,13-dimethyl-14-(methylaminomethyl)-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;(1S,2R,5S,6R,12R,13R,14R,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?
The IUPAC name of [(1S,2R,5S,6S,12R,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;[(1S,2R,5S,6S,12R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-12-yl] benzoate;N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[(1S,2R,6S,12S,13R,14S,16R)-6,13-dimethyl-14-(methylaminomethyl)-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;(1S,2R,5S,6R,12R,13R,14R,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol (CID 159210931) is [(1S,2R,5S,6S,12R,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;[(1S,2R,5S,6S,12R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-12-yl] benzoate;N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[(1S,2R,6S,12S,13R,14S,16R)-6,13-dimethyl-14-(methylaminomethyl)-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;(1S,2R,5S,6R,12R,13R,14R,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol.
What is the SMILES notation for [(1S,2R,5S,6S,12R,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;[(1S,2R,5S,6S,12R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-12-yl] benzoate;N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[(1S,2R,6S,12S,13R,14S,16R)-6,13-dimethyl-14-(methylaminomethyl)-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;(1S,2R,5S,6R,12R,13R,14R,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?
The canonical SMILES for [(1S,2R,5S,6S,12R,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;[(1S,2R,5S,6S,12R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-12-yl] benzoate;N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[(1S,2R,6S,12S,13R,14S,16R)-6,13-dimethyl-14-(methylaminomethyl)-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;(1S,2R,5S,6R,12R,13R,14R,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@@H]2[C@]1(C)CC=C1C=C3[C@@H](OC(=O)c4ccccc4)C(=O)C=C[C@]34CC[C@@]12O4.CNC[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)C(=O)CC[C@H]24)C=C3[C@@H](OC(=O)c2ccccc2)[C@@H]1C.CNC[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]24)C=C3[C@@H](OC(=O)c2ccccc2)C1=O.CNC[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@]2(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]24)C=C3[C@@H](O)[C@@H]1O.O=S(=O)(N(c1ccc(Cl)cn1)S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [(1S,2R,5S,6S,12R,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;[(1S,2R,5S,6S,12R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-12-yl] benzoate;N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[(1S,2R,6S,12S,13R,14S,16R)-6,13-dimethyl-14-(methylaminomethyl)-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;(1S,2R,5S,6R,12R,13R,14R,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?
The InChIKey is KQMFXLYMHQIRGK-QZLPLBJBSA-N. The full InChI is InChI=1S/C34H47NO5Si.C32H40O5Si.C30H36N2O3.C29H35NO4.C7H3ClF6N2O4S2/c1-31(2,3)41(6,7)39-27-14-13-26-32(27,4)16-15-24-19-25-29(38-30(37)22-11-9-8-10-12-22)28(36)23(21-35-5)20-33(25)17-18-34(24,26)40-33;1-29(2,3)38(5,6)36-26-13-12-25-30(26,4)16-14-22-20-23-27(35-28(34)21-10-8-7-9-11-21)24(33)15-17-31(23)18-19-32(22,25)37-31;1-28-9-7-22-14-24-27(34)26(33)21(16-31-2)15-29(24)10-11-30(22,35-29)25(28)6-5-23(28)19-4-3-18-8-12-32-17-20(18)13-19;1-18-20(17-30-3)16-28-13-14-29(34-28)21(11-12-27(2)23(29)9-10-24(27)31)15-22(28)25(18)33-26(32)19-7-5-4-6-8-19;8-4-1-2-5(15-3-4)16(21(17,18)6(9,10)11)22(19,20)7(12,13)14/h8-12,15,19,23,26-27,29,35H,13-14,16-18,20-21H2,1-7H3;7-11,14-15,17,20,25-27H,12-13,16,18-19H2,1-6H3;3-4,7-8,12-14,17,21,23,25-27,31,33-34H,5-6,9-11,15-16H2,1-2H3;4-8,11,15,18,20,23,25,30H,9-10,12-14,16-17H2,1-3H3;1-3H/t23-,26-,27+,29-,32+,33-,34-;25-,26+,27-,30+,31+,32-;21-,23-,25-,26-,27-,28-,29-,30-;18-,20-,23-,25+,27+,28-,29-;/m1111./s1.
What are the key properties of [(1S,2R,5S,6S,12R,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;[(1S,2R,5S,6S,12R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-12-yl] benzoate;N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[(1S,2R,6S,12S,13R,14S,16R)-6,13-dimethyl-14-(methylaminomethyl)-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;(1S,2R,5S,6R,12R,13R,14R,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol?
[(1S,2R,5S,6S,12R,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;[(1S,2R,5S,6S,12R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-12-yl] benzoate;N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[(1S,2R,6S,12S,13R,14S,16R)-6,13-dimethyl-14-(methylaminomethyl)-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;(1S,2R,5S,6R,12R,13R,14R,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol has a molecular weight of 2437.51 g/mol, XLogP of 24.23, 20 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S,12R,14R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-14-(methylaminomethyl)-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;[(1S,2R,5S,6S,12R,16R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-13-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10,14-trien-12-yl] benzoate;N-(5-chloro-2-pyridinyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide;[(1S,2R,6S,12S,13R,14S,16R)-6,13-dimethyl-14-(methylaminomethyl)-5-oxo-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-12-yl] benzoate;(1S,2R,5S,6R,12R,13R,14R,16R)-5-isoquinolin-7-yl-6-methyl-14-(methylaminomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-diene-12,13-diol is sourced from PubChem (CID 159210931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).