dilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate

C163H238BBr2Cl8F3Li2O42Si5 — CID 157269410

IUPACdilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate
SMILESC.C.C.C1CCOC1.CCOCC.CCOc1ccc(C(=O)c2cc(Br)ccc2Cl)cc1.CC[SiH](CC)CC.C[Si](C)(C)OC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.ClCCl.FB(F)F.O.[2H]C([2H])(c1ccc(OCC)cc1)c1cc(Br)ccc1Cl.[2H]C([2H])(c1ccc(OCC)cc1)c1cc(C2(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.[2H]C([2H])(c1ccc(OCC)cc1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)ccc1Cl.[2H]C([2H])(c1ccc(OCC)cc1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.[2H]C([2H])(c1ccc(OCC)cc1)c1cc([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1Cl.[CH2-]CCC.[Li+].[Li+].[OH-]
InChIInChI=1S/C29H33ClO10.C22H27ClO7.2C21H25ClO6.C18H42O6Si4.C15H12BrClO2.C15H14BrClO.C6H16Si.C4H8O.C4H10O.C4H9.CH2Cl2.3CH4.BF3.2Li.2H2O/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31;1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22;2*1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21;1-25(2,3)20-13-14-15(22-26(4,5)6)16(23-27(7,8)9)17(18(19)21-14)24-28(10,11)12;1-2-19-12-6-3-10(4-7-12)15(18)13-9-11(16)5-8-14(13)17;1-2-18-14-6-3-11(4-7-14)9-12-10-13(16)5-8-15(12)17;1-4-7(5-2)6-3;1-2-4-5-3-1;1-3-5-4-2;1-3-4-2;2-1-3;;;;2-1(3)4;;;;/h7-12,14,25-29H,6,13,15H2,1-5H3;4-9,11,18-21,24-27H,3,10,12H2,1-2H3;2*3-8,10,17-21,23-26H,2,9,11H2,1H3;14-17H,13H2,1-12H3;3-9H,2H2,1H3;3-8,10H,2,9H2,1H3;7H,4-6H2,1-3H3;1-4H2;3-4H2,1-2H3;1,3-4H2,2H3;1H2;3*1H4;;;;2*1H2/q;;;;;;;;;;-1;;;;;;2*+1;;/p-1/t25-,26+,27-,28+,29+;18-,19-,20+,21-,22?;17-,18-,19+,20?,21+;17-,18-,19+,20-,21+;14-,15-,16+,17-;;;;;;;;;;;;;;;/m11111.............../s1/i13D2;10D2;2*9D2;;;9D2;;;;;;;;;;;;;
InChIKeyXQUHIGGGHMQEMQ-VXSANNKQSA-M
MW3545.27 g/mol
LogP26.62
Rot. Bonds52

About dilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate

dilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate (PubChem CID 157269410) has the molecular formula C163H238BBr2Cl8F3Li2O42Si5 and a molecular weight of 3545.27 g/mol. Its IUPAC name is dilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate.

Molecular Properties

Compound Namedilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate
PubChem CID157269410
Molecular FormulaC163H238BBr2Cl8F3Li2O42Si5
Molecular Weight3545.27 g/mol
Exact Mass3537.22
IUPAC Namedilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate
SMILESC.C.C.C1CCOC1.CCOCC.CCOc1ccc(C(=O)c2cc(Br)ccc2Cl)cc1.CC[SiH](CC)CC.C[Si](C)(C)OC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.ClCCl.FB(F)F.O.[2H]C([2H])(c1ccc(OCC)cc1)c1cc(Br)ccc1Cl.[2H]C([2H])(c1ccc(OCC)cc1)c1cc(C2(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.[2H]C([2H])(c1ccc(OCC)cc1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)ccc1Cl.[2H]C([2H])(c1ccc(OCC)cc1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.[2H]C([2H])(c1ccc(OCC)cc1)c1cc([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1Cl.[CH2-]CCC.[Li+].[Li+].[OH-]
InChIInChI=1S/C29H33ClO10.C22H27ClO7.2C21H25ClO6.C18H42O6Si4.C15H12BrClO2.C15H14BrClO.C6H16Si.C4H8O.C4H10O.C4H9.CH2Cl2.3CH4.BF3.2Li.2H2O/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31;1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22;2*1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21;1-25(2,3)20-13-14-15(22-26(4,5)6)16(23-27(7,8)9)17(18(19)21-14)24-28(10,11)12;1-2-19-12-6-3-10(4-7-12)15(18)13-9-11(16)5-8-14(13)17;1-2-18-14-6-3-11(4-7-14)9-12-10-13(16)5-8-15(12)17;1-4-7(5-2)6-3;1-2-4-5-3-1;1-3-5-4-2;1-3-4-2;2-1-3;;;;2-1(3)4;;;;/h7-12,14,25-29H,6,13,15H2,1-5H3;4-9,11,18-21,24-27H,3,10,12H2,1-2H3;2*3-8,10,17-21,23-26H,2,9,11H2,1H3;14-17H,13H2,1-12H3;3-9H,2H2,1H3;3-8,10H,2,9H2,1H3;7H,4-6H2,1-3H3;1-4H2;3-4H2,1-2H3;1,3-4H2,2H3;1H2;3*1H4;;;;2*1H2/q;;;;;;;;;;-1;;;;;;2*+1;;/p-1/t25-,26+,27-,28+,29+;18-,19-,20+,21-,22?;17-,18-,19+,20?,21+;17-,18-,19+,20-,21+;14-,15-,16+,17-;;;;;;;;;;;;;;;/m11111.............../s1/i13D2;10D2;2*9D2;;;9D2;;;;;;;;;;;;;
InChIKeyXQUHIGGGHMQEMQ-VXSANNKQSA-M
XLogP26.62
TPSA609.74 Ų
H-Bond Donors12
H-Bond Acceptors41
Rotatable Bonds52
Heavy Atoms226
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003545.27
LogP ≤ 526.62
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1041

Analyze dilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate?
The IUPAC name of dilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate (CID 157269410) is dilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate.
What is the SMILES notation for dilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate?
The canonical SMILES for dilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate is C.C.C.C1CCOC1.CCOCC.CCOc1ccc(C(=O)c2cc(Br)ccc2Cl)cc1.CC[SiH](CC)CC.C[Si](C)(C)OC[C@H]1OC(=O)[C@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@@H]1O[Si](C)(C)C.ClCCl.FB(F)F.O.[2H]C([2H])(c1ccc(OCC)cc1)c1cc(Br)ccc1Cl.[2H]C([2H])(c1ccc(OCC)cc1)c1cc(C2(OC)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.[2H]C([2H])(c1ccc(OCC)cc1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C2O)ccc1Cl.[2H]C([2H])(c1ccc(OCC)cc1)c1cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1Cl.[2H]C([2H])(c1ccc(OCC)cc1)c1cc([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)ccc1Cl.[CH2-]CCC.[Li+].[Li+].[OH-].
What is the InChIKey of dilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate?
The InChIKey is XQUHIGGGHMQEMQ-VXSANNKQSA-M. The full InChI is InChI=1S/C29H33ClO10.C22H27ClO7.2C21H25ClO6.C18H42O6Si4.C15H12BrClO2.C15H14BrClO.C6H16Si.C4H8O.C4H10O.C4H9.CH2Cl2.3CH4.BF3.2Li.2H2O/c1-6-35-23-10-7-20(8-11-23)13-22-14-21(9-12-24(22)30)26-28(38-18(4)33)29(39-19(5)34)27(37-17(3)32)25(40-26)15-36-16(2)31;1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22;2*1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21;1-25(2,3)20-13-14-15(22-26(4,5)6)16(23-27(7,8)9)17(18(19)21-14)24-28(10,11)12;1-2-19-12-6-3-10(4-7-12)15(18)13-9-11(16)5-8-14(13)17;1-2-18-14-6-3-11(4-7-14)9-12-10-13(16)5-8-15(12)17;1-4-7(5-2)6-3;1-2-4-5-3-1;1-3-5-4-2;1-3-4-2;2-1-3;;;;2-1(3)4;;;;/h7-12,14,25-29H,6,13,15H2,1-5H3;4-9,11,18-21,24-27H,3,10,12H2,1-2H3;2*3-8,10,17-21,23-26H,2,9,11H2,1H3;14-17H,13H2,1-12H3;3-9H,2H2,1H3;3-8,10H,2,9H2,1H3;7H,4-6H2,1-3H3;1-4H2;3-4H2,1-2H3;1,3-4H2,2H3;1H2;3*1H4;;;;2*1H2/q;;;;;;;;;;-1;;;;;;2*+1;;/p-1/t25-,26+,27-,28+,29+;18-,19-,20+,21-,22?;17-,18-,19+,20?,21+;17-,18-,19+,20-,21+;14-,15-,16+,17-;;;;;;;;;;;;;;;/m11111.............../s1/i13D2;10D2;2*9D2;;;9D2;;;;;;;;;;;;;.
What are the key properties of dilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate?
dilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate has a molecular weight of 3545.27 g/mol, XLogP of 26.62, 52 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;4-bromo-1-chloro-2-[dideuterio-(4-ethoxyphenyl)methyl]benzene;(5-bromo-2-chlorophenyl)-(4-ethoxyphenyl)methanone;butane;(3R,4S,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol;bis((2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol);dichloromethane;ethoxyethane;methane;oxolane;[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[dideuterio-(4-ethoxyphenyl)methyl]phenyl]oxan-2-yl]methyl acetate;triethylsilane;trifluoroborane;(3R,4S,5R,6R)-3,4,5-tris(trimethylsilyloxy)-6-(trimethylsilyloxymethyl)oxan-2-one;hydroxide;hydrate is sourced from PubChem (CID 157269410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).