lithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide

C195H176F21LiN10Na2O46 — CID 162246805

IUPAClithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide
SMILESCC#N.CCO.CO.COC(=O)/C=C/c1ccccc1.COC(=O)[C@@H]1C(c2ccccc2)C2(c3ccc(C(F)(F)F)cc3)Oc3cncc(OC)c3C(=O)C12O.COC(=O)[C@@H]1C(c2ccccc2)[C@]2(c3ccc(C(F)(F)F)cc3)Oc3cncc(OC)c3[C@@]1(O)C2=O.COC(=O)[C@H]1C(=O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1.COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1.COc1cncc(O)c1C(=O)/C=C/c1ccc(C(F)(F)F)cc1.COc1cncc(O)c1C(C)=O.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2oc(-c3ccc(C(F)(F)F)cc3)c(O)c(=O)c12.C[O-].Cc1ccc(C=O)cc1.[Li+].[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C27H27F3N2O4.C26H22F3NO6.3C26H20F3NO6.C16H10F3NO4.C16H12F3NO3.C10H10O2.C8H9NO3.C8H8O.C2H3N.C2H6O.CH4O.CH3O.Li.2Na.2H2O/c1-32(2)15-19-22(16-7-5-4-6-8-16)26(17-9-11-18(12-10-17)27(28,29)30)25(34,24(19)33)23-20(35-3)13-31-14-21(23)36-26;2*1-34-17-12-30-13-18-21(17)24(33)22(31)19(23(32)35-2)20(14-6-4-3-5-7-14)25(24,36-18)15-8-10-16(11-9-15)26(27,28)29;1-34-17-12-30-13-18-19(17)22(31)24(33)21(23(32)35-2)20(14-6-4-3-5-7-14)25(24,36-18)15-8-10-16(11-9-15)26(27,28)29;1-34-17-12-30-13-18-20(17)24(33)21(22(31)35-2)19(14-6-4-3-5-7-14)25(36-18,23(24)32)15-8-10-16(11-9-15)26(27,28)29;1-23-10-6-20-7-11-12(10)13(21)14(22)15(24-11)8-2-4-9(5-3-8)16(17,18)19;1-23-14-9-20-8-13(22)15(14)12(21)7-4-10-2-5-11(6-3-10)16(17,18)19;1-12-10(11)8-7-9-5-3-2-4-6-9;1-5(10)8-6(11)3-9-4-7(8)12-2;1-7-2-4-8(6-9)5-3-7;2*1-2-3;2*1-2;;;;;/h4-14,19,22,24,33-34H,15H2,1-3H3;3-13,19-20,22,31,33H,1-2H3;3-13,19-20,33H,1-2H3;3-13,20-21,33H,1-2H3;3-13,19,21,33H,1-2H3;2-7,22H,1H3;2-9,22H,1H3;2-8H,1H3;3-4,11H,1-2H3;2-6H,1H3;1H3;3H,2H2,1H3;2H,1H3;1H3;;;;2*1H2/q;;;;;;;;;;;;;-1;3*+1;;/p-2/b;;;;;;7-4+;8-7+;;;;;;;;;;;/t19-,22-,24-,25+,26+;19-,20-,22-,24+,25+;19-,20-,24+,25+;20?,21-,24?,25?;19?,21-,24-,25-;;;;;;;;;;;;;;/m11100............../s1
InChIKeyZXLGJWRTFBIQCN-QGFATFOGSA-L
MW3847.46 g/mol
LogP20.58
Rot. Bonds32

About lithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide

lithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide (PubChem CID 162246805) has the molecular formula C195H176F21LiN10Na2O46 and a molecular weight of 3847.46 g/mol. Its IUPAC name is lithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide.

Molecular Properties

Compound Namelithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide
PubChem CID162246805
Molecular FormulaC195H176F21LiN10Na2O46
Molecular Weight3847.46 g/mol
Exact Mass3845.14
IUPAC Namelithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide
SMILESCC#N.CCO.CO.COC(=O)/C=C/c1ccccc1.COC(=O)[C@@H]1C(c2ccccc2)C2(c3ccc(C(F)(F)F)cc3)Oc3cncc(OC)c3C(=O)C12O.COC(=O)[C@@H]1C(c2ccccc2)[C@]2(c3ccc(C(F)(F)F)cc3)Oc3cncc(OC)c3[C@@]1(O)C2=O.COC(=O)[C@H]1C(=O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1.COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1.COc1cncc(O)c1C(=O)/C=C/c1ccc(C(F)(F)F)cc1.COc1cncc(O)c1C(C)=O.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2oc(-c3ccc(C(F)(F)F)cc3)c(O)c(=O)c12.C[O-].Cc1ccc(C=O)cc1.[Li+].[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C27H27F3N2O4.C26H22F3NO6.3C26H20F3NO6.C16H10F3NO4.C16H12F3NO3.C10H10O2.C8H9NO3.C8H8O.C2H3N.C2H6O.CH4O.CH3O.Li.2Na.2H2O/c1-32(2)15-19-22(16-7-5-4-6-8-16)26(17-9-11-18(12-10-17)27(28,29)30)25(34,24(19)33)23-20(35-3)13-31-14-21(23)36-26;2*1-34-17-12-30-13-18-21(17)24(33)22(31)19(23(32)35-2)20(14-6-4-3-5-7-14)25(24,36-18)15-8-10-16(11-9-15)26(27,28)29;1-34-17-12-30-13-18-19(17)22(31)24(33)21(23(32)35-2)20(14-6-4-3-5-7-14)25(24,36-18)15-8-10-16(11-9-15)26(27,28)29;1-34-17-12-30-13-18-20(17)24(33)21(22(31)35-2)19(14-6-4-3-5-7-14)25(36-18,23(24)32)15-8-10-16(11-9-15)26(27,28)29;1-23-10-6-20-7-11-12(10)13(21)14(22)15(24-11)8-2-4-9(5-3-8)16(17,18)19;1-23-14-9-20-8-13(22)15(14)12(21)7-4-10-2-5-11(6-3-10)16(17,18)19;1-12-10(11)8-7-9-5-3-2-4-6-9;1-5(10)8-6(11)3-9-4-7(8)12-2;1-7-2-4-8(6-9)5-3-7;2*1-2-3;2*1-2;;;;;/h4-14,19,22,24,33-34H,15H2,1-3H3;3-13,19-20,22,31,33H,1-2H3;3-13,19-20,33H,1-2H3;3-13,20-21,33H,1-2H3;3-13,19,21,33H,1-2H3;2-7,22H,1H3;2-9,22H,1H3;2-8H,1H3;3-4,11H,1-2H3;2-6H,1H3;1H3;3H,2H2,1H3;2H,1H3;1H3;;;;2*1H2/q;;;;;;;;;;;;;-1;3*+1;;/p-2/b;;;;;;7-4+;8-7+;;;;;;;;;;;/t19-,22-,24-,25+,26+;19-,20-,22-,24+,25+;19-,20-,24+,25+;20?,21-,24?,25?;19?,21-,24-,25-;;;;;;;;;;;;;;/m11100............../s1
InChIKeyZXLGJWRTFBIQCN-QGFATFOGSA-L
XLogP20.58
TPSA840.09 Ų
H-Bond Donors12
H-Bond Acceptors56
Rotatable Bonds32
Heavy Atoms275
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003847.46
LogP ≤ 520.58
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1056

Analyze lithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide?
The IUPAC name of lithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide (CID 162246805) is lithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide.
What is the SMILES notation for lithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide?
The canonical SMILES for lithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide is CC#N.CCO.CO.COC(=O)/C=C/c1ccccc1.COC(=O)[C@@H]1C(c2ccccc2)C2(c3ccc(C(F)(F)F)cc3)Oc3cncc(OC)c3C(=O)C12O.COC(=O)[C@@H]1C(c2ccccc2)[C@]2(c3ccc(C(F)(F)F)cc3)Oc3cncc(OC)c3[C@@]1(O)C2=O.COC(=O)[C@H]1C(=O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1.COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cncc3O[C@@]2(c2ccc(C(F)(F)F)cc2)[C@@H]1c1ccccc1.COc1cncc(O)c1C(=O)/C=C/c1ccc(C(F)(F)F)cc1.COc1cncc(O)c1C(C)=O.COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C(F)(F)F)cc1)O2.COc1cncc2oc(-c3ccc(C(F)(F)F)cc3)c(O)c(=O)c12.C[O-].Cc1ccc(C=O)cc1.[Li+].[Na+].[Na+].[OH-].[OH-].
What is the InChIKey of lithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide?
The InChIKey is ZXLGJWRTFBIQCN-QGFATFOGSA-L. The full InChI is InChI=1S/C27H27F3N2O4.C26H22F3NO6.3C26H20F3NO6.C16H10F3NO4.C16H12F3NO3.C10H10O2.C8H9NO3.C8H8O.C2H3N.C2H6O.CH4O.CH3O.Li.2Na.2H2O/c1-32(2)15-19-22(16-7-5-4-6-8-16)26(17-9-11-18(12-10-17)27(28,29)30)25(34,24(19)33)23-20(35-3)13-31-14-21(23)36-26;2*1-34-17-12-30-13-18-21(17)24(33)22(31)19(23(32)35-2)20(14-6-4-3-5-7-14)25(24,36-18)15-8-10-16(11-9-15)26(27,28)29;1-34-17-12-30-13-18-19(17)22(31)24(33)21(23(32)35-2)20(14-6-4-3-5-7-14)25(24,36-18)15-8-10-16(11-9-15)26(27,28)29;1-34-17-12-30-13-18-20(17)24(33)21(22(31)35-2)19(14-6-4-3-5-7-14)25(36-18,23(24)32)15-8-10-16(11-9-15)26(27,28)29;1-23-10-6-20-7-11-12(10)13(21)14(22)15(24-11)8-2-4-9(5-3-8)16(17,18)19;1-23-14-9-20-8-13(22)15(14)12(21)7-4-10-2-5-11(6-3-10)16(17,18)19;1-12-10(11)8-7-9-5-3-2-4-6-9;1-5(10)8-6(11)3-9-4-7(8)12-2;1-7-2-4-8(6-9)5-3-7;2*1-2-3;2*1-2;;;;;/h4-14,19,22,24,33-34H,15H2,1-3H3;3-13,19-20,22,31,33H,1-2H3;3-13,19-20,33H,1-2H3;3-13,20-21,33H,1-2H3;3-13,19,21,33H,1-2H3;2-7,22H,1H3;2-9,22H,1H3;2-8H,1H3;3-4,11H,1-2H3;2-6H,1H3;1H3;3H,2H2,1H3;2H,1H3;1H3;;;;2*1H2/q;;;;;;;;;;;;;-1;3*+1;;/p-2/b;;;;;;7-4+;8-7+;;;;;;;;;;;/t19-,22-,24-,25+,26+;19-,20-,22-,24+,25+;19-,20-,24+,25+;20?,21-,24?,25?;19?,21-,24-,25-;;;;;;;;;;;;;;/m11100............../s1.
What are the key properties of lithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide?
lithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide has a molecular weight of 3847.46 g/mol, XLogP of 20.58, 32 rotatable bonds, 12 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;disodium;acetonitrile;(2S,3R,4S,5S,6R)-4-[(dimethylamino)methyl]-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-2,3-diol;ethanol;1-(3-hydroxy-5-methoxy-4-pyridinyl)ethanone;(E)-1-(3-hydroxy-5-methoxy-4-pyridinyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one;3-hydroxy-5-methoxy-2-[4-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one;methanol;methanolate;4-methylbenzaldehyde;methyl (2S,3R,4R,5S,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (1R,9R,11R)-1-hydroxy-3-methoxy-12-oxo-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-5-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate;methyl (2R,4R,5S,6R)-2-hydroxy-12-methoxy-3-oxo-5-phenyl-6-[4-(trifluoromethyl)phenyl]-7-oxa-10-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-triene-4-carboxylate;methyl (5R)-6-hydroxy-9-methoxy-7-oxo-4-phenyl-3-[4-(trifluoromethyl)phenyl]-2-oxa-11-azatricyclo[6.4.0.03,6]dodeca-1(12),8,10-triene-5-carboxylate;methyl (E)-3-phenylprop-2-enoate;dihydroxide is sourced from PubChem (CID 162246805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).