CID 161079903

C208H229B3BrF11N5NaO31PSi2U — CID 161079903

IUPAC—
SMILESBrCc1ccccc1.CC(C)n1c(C=O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)O.CC(C)n1c(C=O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)OCc1ccccc1.CCB(CC)OC.COC(=O)C[C@@H](CC(=O)/C=C/c1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c(C(=O)OCc2ccccc2)n1C(C)C)O[Si](C)(C)C(C)(C)C.COC(=O)C[C@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C.COC(=O)C[C@H](O)CC(=O)/C=C/c1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c(C(=O)OCc2ccccc2)n1C(C)C.COC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c(C(=O)OCc2ccccc2)n1C(C)C.COC(C)(C)OC.F.[2H][B].[B].[H-].[Na+].[U]
InChIInChI=1S/C41H47F2NO6Si.C35H35F2NO6.C35H33F2NO6.C31H39O4PSi.C28H23F2NO3.C21H17F2NO3.C7H7Br.C5H13BO.C5H12O2.BH.B.FH.Na.U.H/c1-27(2)44-35(23-22-33(45)24-34(25-36(46)48-6)50-51(7,8)41(3,4)5)37(29-14-18-31(42)19-15-29)38(30-16-20-32(43)21-17-30)39(44)40(47)49-26-28-12-10-9-11-13-28;2*1-22(2)38-30(18-17-28(39)19-29(40)20-31(41)43-3)32(24-9-13-26(36)14-10-24)33(25-11-15-27(37)16-12-25)34(38)35(42)44-21-23-7-5-4-6-8-23;1-31(2,3)37(5,6)35-26(23-30(33)34-4)22-25(32)24-36(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29;1-18(2)31-24(16-32)25(20-8-12-22(29)13-9-20)26(21-10-14-23(30)15-11-21)27(31)28(33)34-17-19-6-4-3-5-7-19;1-12(2)24-17(11-25)18(13-3-7-15(22)8-4-13)19(20(24)21(26)27)14-5-9-16(23)10-6-14;8-6-7-4-2-1-3-5-7;1-4-6(5-2)7-3;1-5(2,6-3)7-4;;;;;;/h9-23,27,34H,24-26H2,1-8H3;4-18,22,28-29,39-40H,19-21H2,1-3H3;4-18,22,29,40H,19-21H2,1-3H3;7-21,24,26H,22-23H2,1-6H3;3-16,18H,17H2,1-2H3;3-12H,1-2H3,(H,26,27);1-5H,6H2;4-5H2,1-3H3;1-4H3;1H;;1H;;;/q;;;;;;;;;;;;+1;;-1/b23-22+;2*18-17+;;;;;;;;;;;;/t34-;28-,29-;29-;26-;;;;;;;;;;;/m1110.........../s1/i;;;;;;;;;1D;;;;;
InChIKeyWOXCTGKHMIYHDW-PFTHUHGHSA-N
MW3965.61 g/mol
LogP42.86
Rot. Bonds66

About CID 161079903

CID 161079903 (PubChem CID 161079903) has the molecular formula C208H229B3BrF11N5NaO31PSi2U and a molecular weight of 3965.61 g/mol.

Molecular Properties

Compound NameCID 161079903
PubChem CID161079903
Molecular FormulaC208H229B3BrF11N5NaO31PSi2U
Molecular Weight3965.61 g/mol
Exact Mass3962.55
IUPAC Name—
SMILESBrCc1ccccc1.CC(C)n1c(C=O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)O.CC(C)n1c(C=O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)OCc1ccccc1.CCB(CC)OC.COC(=O)C[C@@H](CC(=O)/C=C/c1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c(C(=O)OCc2ccccc2)n1C(C)C)O[Si](C)(C)C(C)(C)C.COC(=O)C[C@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C.COC(=O)C[C@H](O)CC(=O)/C=C/c1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c(C(=O)OCc2ccccc2)n1C(C)C.COC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c(C(=O)OCc2ccccc2)n1C(C)C.COC(C)(C)OC.F.[2H][B].[B].[H-].[Na+].[U]
InChIInChI=1S/C41H47F2NO6Si.C35H35F2NO6.C35H33F2NO6.C31H39O4PSi.C28H23F2NO3.C21H17F2NO3.C7H7Br.C5H13BO.C5H12O2.BH.B.FH.Na.U.H/c1-27(2)44-35(23-22-33(45)24-34(25-36(46)48-6)50-51(7,8)41(3,4)5)37(29-14-18-31(42)19-15-29)38(30-16-20-32(43)21-17-30)39(44)40(47)49-26-28-12-10-9-11-13-28;2*1-22(2)38-30(18-17-28(39)19-29(40)20-31(41)43-3)32(24-9-13-26(36)14-10-24)33(25-11-15-27(37)16-12-25)34(38)35(42)44-21-23-7-5-4-6-8-23;1-31(2,3)37(5,6)35-26(23-30(33)34-4)22-25(32)24-36(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29;1-18(2)31-24(16-32)25(20-8-12-22(29)13-9-20)26(21-10-14-23(30)15-11-21)27(31)28(33)34-17-19-6-4-3-5-7-19;1-12(2)24-17(11-25)18(13-3-7-15(22)8-4-13)19(20(24)21(26)27)14-5-9-16(23)10-6-14;8-6-7-4-2-1-3-5-7;1-4-6(5-2)7-3;1-5(2,6-3)7-4;;;;;;/h9-23,27,34H,24-26H2,1-8H3;4-18,22,28-29,39-40H,19-21H2,1-3H3;4-18,22,29,40H,19-21H2,1-3H3;7-21,24,26H,22-23H2,1-6H3;3-16,18H,17H2,1-2H3;3-12H,1-2H3,(H,26,27);1-5H,6H2;4-5H2,1-3H3;1-4H3;1H;;1H;;;/q;;;;;;;;;;;;+1;;-1/b23-22+;2*18-17+;;;;;;;;;;;;/t34-;28-,29-;29-;26-;;;;;;;;;;;/m1110.........../s1/i;;;;;;;;;1D;;;;;
InChIKeyWOXCTGKHMIYHDW-PFTHUHGHSA-N
XLogP42.86
TPSA464.54 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds66
Heavy Atoms264
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003965.61
LogP ≤ 542.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

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Related Compounds

methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-5-oxohept-6-enoate
CID 91125978
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-dimethylphosphorylbutanoic acid;3-(4-fluorophenyl)-1-propan-2-ylindole-2-carbaldehyde;methyl (3R)-4-dimethylphosphoryl-3-hydroxybutanoate;methylidene(triphenyl)-λ5-phosphane
CID 90984927
methyl (3R)-7-[3-(4-fluorophenyl)-5-[[5-[3-(methoxymethyl)phenyl]-1,2-oxazol-3-yl]methylcarbamoyl]-4-phenyl-1-propan-2-ylpyrrol-2-yl]-3-hydroxy-5-oxohept-6-enoate
CID 91297762
methyl 7-[5-[chloro(phenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 91433109
(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-oxohept-6-enoic acid
CID 68879648
sodium;(3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[phenyl(phenylmethoxy)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173213741
methyl (3R,5S)-7-[3-(4-fluorophenyl)-4-phenyl-1-propan-2-yl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyrrol-2-yl]-3,5-dihydroxyhept-6-enoate
CID 90805036
(5R)-5-[tert-butyl(dimethyl)silyl]oxy-6-diethoxyphosphoryl-1-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]hex-1-en-3-one
CID 91288366
acetonitrile;(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-dimethylphosphorylbutanoic acid;(E)-5-[tert-butyl(dimethyl)silyl]oxy-6-dimethylphosphoryl-1-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hex-1-en-3-one;(4R)-4-[tert-butyl(dimethyl)silyl]oxy-5-dimethylphosphoryl-1-(triphenyl-λ5-phosphanylidene)pentan-2-one;(E,2R,4S)-1-dimethylphosphoryl-6-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hex-5-ene-2,4-diol;4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridine-3-carbaldehyde;[(1Z)-1-methoxy-3-trimethylsilyloxybuta-1,3-dienoxy]-trimethylsilane;methyl 4-bromo-3-oxobutanoate;methyl (3R)-4-dimethylphosphoryl-3-hydroxybutanoate;methyl 4-dimethylphosphoryl-3-oxobutanoate;methylidene(triphenyl)-λ5-phosphane;molecular bromine
CID 161370533
sodium;(E,3R,5S)-7-[3,4-bis(4-fluorophenyl)-5-[(4-fluorophenyl)carbamoyl]-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 161137952
acetonitrile;2-chloroethanesulfonyl chloride;2-dimethylphosphoryl-N-[4-(4-fluorophenyl)-5-formyl-6-propan-2-ylpyrimidin-2-yl]-N-methylethanesulfonamide;ethyl 2-[3-chloropropylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate;ethyl 4-(4-fluorophenyl)-2-methylperoxysulfanyl-6-propan-2-ylpyrimidine-5-carboxylate;methyl (E,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate;methyl (3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate;methyl (E,3R,5S)-7-[2-[2-dimethylphosphorylethylsulfonyl(methyl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 161278202
sodium;(3R,5S)-7-[5-[[4-(2-amino-2-oxoethyl)phenyl]carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173183714

Frequently Asked Questions

What is the IUPAC name of CID 161079903?
The IUPAC name of CID 161079903 (CID 161079903) is not available.
What is the SMILES notation for CID 161079903?
The canonical SMILES for CID 161079903 is BrCc1ccccc1.CC(C)n1c(C=O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)O.CC(C)n1c(C=O)c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c1C(=O)OCc1ccccc1.CCB(CC)OC.COC(=O)C[C@@H](CC(=O)/C=C/c1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c(C(=O)OCc2ccccc2)n1C(C)C)O[Si](C)(C)C(C)(C)C.COC(=O)C[C@H](CC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)O[Si](C)(C)C(C)(C)C.COC(=O)C[C@H](O)CC(=O)/C=C/c1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c(C(=O)OCc2ccccc2)n1C(C)C.COC(=O)C[C@H](O)C[C@H](O)/C=C/c1c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c(C(=O)OCc2ccccc2)n1C(C)C.COC(C)(C)OC.F.[2H][B].[B].[H-].[Na+].[U].
What is the InChIKey of CID 161079903?
The InChIKey is WOXCTGKHMIYHDW-PFTHUHGHSA-N. The full InChI is InChI=1S/C41H47F2NO6Si.C35H35F2NO6.C35H33F2NO6.C31H39O4PSi.C28H23F2NO3.C21H17F2NO3.C7H7Br.C5H13BO.C5H12O2.BH.B.FH.Na.U.H/c1-27(2)44-35(23-22-33(45)24-34(25-36(46)48-6)50-51(7,8)41(3,4)5)37(29-14-18-31(42)19-15-29)38(30-16-20-32(43)21-17-30)39(44)40(47)49-26-28-12-10-9-11-13-28;2*1-22(2)38-30(18-17-28(39)19-29(40)20-31(41)43-3)32(24-9-13-26(36)14-10-24)33(25-11-15-27(37)16-12-25)34(38)35(42)44-21-23-7-5-4-6-8-23;1-31(2,3)37(5,6)35-26(23-30(33)34-4)22-25(32)24-36(27-16-10-7-11-17-27,28-18-12-8-13-19-28)29-20-14-9-15-21-29;1-18(2)31-24(16-32)25(20-8-12-22(29)13-9-20)26(21-10-14-23(30)15-11-21)27(31)28(33)34-17-19-6-4-3-5-7-19;1-12(2)24-17(11-25)18(13-3-7-15(22)8-4-13)19(20(24)21(26)27)14-5-9-16(23)10-6-14;8-6-7-4-2-1-3-5-7;1-4-6(5-2)7-3;1-5(2,6-3)7-4;;;;;;/h9-23,27,34H,24-26H2,1-8H3;4-18,22,28-29,39-40H,19-21H2,1-3H3;4-18,22,29,40H,19-21H2,1-3H3;7-21,24,26H,22-23H2,1-6H3;3-16,18H,17H2,1-2H3;3-12H,1-2H3,(H,26,27);1-5H,6H2;4-5H2,1-3H3;1-4H3;1H;;1H;;;/q;;;;;;;;;;;;+1;;-1/b23-22+;2*18-17+;;;;;;;;;;;;/t34-;28-,29-;29-;26-;;;;;;;;;;;/m1110.........../s1/i;;;;;;;;;1D;;;;;.
What are the key properties of CID 161079903?
CID 161079903 has a molecular weight of 3965.61 g/mol, XLogP of 42.86, 66 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161079903 is sourced from PubChem (CID 161079903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).