11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate

C49H84F8NO14PS2Si — CID 160994322

IUPAC11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate
SMILESCCCC(CC(CC(C)(CC(CC(C)(CC(CC)C(=O)NCCSCC)C(=O)OCP(=O)(OC)OC)C(=O)OCCC(F)(F)C(C)(F)F)C(=O)OCCS)C(=O)OCCC(F)(F)C(C)(F)F)C(=O)OCCC[Si](C)(C)C
InChIInChI=1S/C49H84F8NO14PS2Si/c1-13-17-35(39(60)68-21-16-27-76(10,11)12)28-36(40(61)69-22-18-48(54,55)46(6,50)51)30-45(5,42(63)71-24-25-74)32-37(41(62)70-23-19-49(56,57)47(7,52)53)31-44(4,43(64)72-33-73(65,66-8)67-9)29-34(14-2)38(59)58-20-26-75-15-3/h34-37,74H,13-33H2,1-12H3,(H,58,59)
InChIKeyTVAUPRXYULVBMY-UHFFFAOYSA-N
MW1186.38 g/mol
LogP11.67
Rot. Bonds41

About 11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate

11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate (PubChem CID 160994322) has the molecular formula C49H84F8NO14PS2Si and a molecular weight of 1186.38 g/mol. Its IUPAC name is 11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate.

Molecular Properties

Compound Name11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate
PubChem CID160994322
Molecular FormulaC49H84F8NO14PS2Si
Molecular Weight1186.38 g/mol
Exact Mass1185.47
IUPAC Name11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate
SMILESCCCC(CC(CC(C)(CC(CC(C)(CC(CC)C(=O)NCCSCC)C(=O)OCP(=O)(OC)OC)C(=O)OCCC(F)(F)C(C)(F)F)C(=O)OCCS)C(=O)OCCC(F)(F)C(C)(F)F)C(=O)OCCC[Si](C)(C)C
InChIInChI=1S/C49H84F8NO14PS2Si/c1-13-17-35(39(60)68-21-16-27-76(10,11)12)28-36(40(61)69-22-18-48(54,55)46(6,50)51)30-45(5,42(63)71-24-25-74)32-37(41(62)70-23-19-49(56,57)47(7,52)53)31-44(4,43(64)72-33-73(65,66-8)67-9)29-34(14-2)38(59)58-20-26-75-15-3/h34-37,74H,13-33H2,1-12H3,(H,58,59)
InChIKeyTVAUPRXYULVBMY-UHFFFAOYSA-N
XLogP11.67
TPSA196.13 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds41
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001186.38
LogP ≤ 511.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate?
The IUPAC name of 11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate (CID 160994322) is 11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate.
What is the SMILES notation for 11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate?
The canonical SMILES for 11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate is CCCC(CC(CC(C)(CC(CC(C)(CC(CC)C(=O)NCCSCC)C(=O)OCP(=O)(OC)OC)C(=O)OCCC(F)(F)C(C)(F)F)C(=O)OCCS)C(=O)OCCC(F)(F)C(C)(F)F)C(=O)OCCC[Si](C)(C)C.
What is the InChIKey of 11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate?
The InChIKey is TVAUPRXYULVBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H84F8NO14PS2Si/c1-13-17-35(39(60)68-21-16-27-76(10,11)12)28-36(40(61)69-22-18-48(54,55)46(6,50)51)30-45(5,42(63)71-24-25-74)32-37(41(62)70-23-19-49(56,57)47(7,52)53)31-44(4,43(64)72-33-73(65,66-8)67-9)29-34(14-2)38(59)58-20-26-75-15-3/h34-37,74H,13-33H2,1-12H3,(H,58,59).
What are the key properties of 11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate?
11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate has a molecular weight of 1186.38 g/mol, XLogP of 11.67, 41 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 11-O-(dimethoxyphosphorylmethyl) 7-O-(2-sulfanylethyl) 5-O,9-O-bis(3,3,4,4-tetrafluoropentyl) 3-O-(3-trimethylsilylpropyl) 14-(2-ethylsulfanylethylcarbamoyl)-8,12-dimethylhexadecane-3,5,7,9,11-pentacarboxylate is sourced from PubChem (CID 160994322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).