[(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate

C40H79FNO8P — CID 87456559

IUPAC[(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)C(OP(=O)([O-])OCC[N+](C)(C)C)[C@H](CO)OC(=O)CCCCCCCCCCCCCCCF
InChIInChI=1S/C40H79FNO8P/c1-5-6-7-8-9-10-11-13-16-19-22-25-28-31-37(44)40(50-51(46,47)48-35-34-42(2,3)4)38(36-43)49-39(45)32-29-26-23-20-17-14-12-15-18-21-24-27-30-33-41/h38,40,43H,5-36H2,1-4H3/t38-,40?/m0/s1
InChIKeyLDTZSOINBYHGBN-VBXQXZIHSA-N
MW752.04 g/mol
LogP9.95
Rot. Bonds39

About [(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 87456559) has the molecular formula C40H79FNO8P and a molecular weight of 752.04 g/mol. Its IUPAC name is [(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID87456559
Molecular FormulaC40H79FNO8P
Molecular Weight752.04 g/mol
Exact Mass751.55
IUPAC Name[(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCC(=O)C(OP(=O)([O-])OCC[N+](C)(C)C)[C@H](CO)OC(=O)CCCCCCCCCCCCCCCF
InChIInChI=1S/C40H79FNO8P/c1-5-6-7-8-9-10-11-13-16-19-22-25-28-31-37(44)40(50-51(46,47)48-35-34-42(2,3)4)38(36-43)49-39(45)32-29-26-23-20-17-14-12-15-18-21-24-27-30-33-41/h38,40,43H,5-36H2,1-4H3/t38-,40?/m0/s1
InChIKeyLDTZSOINBYHGBN-VBXQXZIHSA-N
XLogP9.95
TPSA122.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.04
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-hydroperoxy-1-hydroxy-4-oxoicosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87379410
[(2S)-2-hydroperoxy-1-hydroxy-4-oxononacosan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88540289
2-[hydroxy-[(2S)-1-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-4-oxohenicosan-3-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 87114391
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18684045
2-[[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-1-hydroxy-4-oxohenicosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 126650024
2-[[(2S)-2-hydroperoxy-1-hydroxy-4-oxotricosan-3-yl]oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 88540158
[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] 2-(trimethylazaniumyl)ethyl phosphate
CID 89157470
(3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165300620
(2-pentacosanoyloxy-3-pentacosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165194878
(3-hexacosoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165286724
(2-tetracosanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165187680
(3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165199892

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 87456559) is [(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCC(=O)C(OP(=O)([O-])OCC[N+](C)(C)C)[C@H](CO)OC(=O)CCCCCCCCCCCCCCCF.
What is the InChIKey of [(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is LDTZSOINBYHGBN-VBXQXZIHSA-N. The full InChI is InChI=1S/C40H79FNO8P/c1-5-6-7-8-9-10-11-13-16-19-22-25-28-31-37(44)40(50-51(46,47)48-35-34-42(2,3)4)38(36-43)49-39(45)32-29-26-23-20-17-14-12-15-18-21-24-27-30-33-41/h38,40,43H,5-36H2,1-4H3/t38-,40?/m0/s1.
What are the key properties of [(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 752.04 g/mol, XLogP of 9.95, 39 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(16-fluorohexadecanoyloxy)-1-hydroxy-4-oxononadecan-3-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 87456559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).