[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate

C53H105O8P — CID 134770592

IUPAC[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C53H105O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-48-53(55)61-51(50-60-62(56,57)58)49-59-52(54)47-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h51H,3-50H2,1-2H3,(H2,56,57,58)/t51-/m1/s1
InChIKeyUKGLWJJNDDZMKL-NLXJDERGSA-N
MW901.39 g/mol
LogP17.54
Rot. Bonds52

About [(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate

[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate (PubChem CID 134770592) has the molecular formula C53H105O8P and a molecular weight of 901.39 g/mol. Its IUPAC name is [(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate.

Molecular Properties

Compound Name[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate
PubChem CID134770592
Molecular FormulaC53H105O8P
Molecular Weight901.39 g/mol
Exact Mass900.75
IUPAC Name[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C53H105O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-48-53(55)61-51(50-60-62(56,57)58)49-59-52(54)47-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h51H,3-50H2,1-2H3,(H2,56,57,58)/t51-/m1/s1
InChIKeyUKGLWJJNDDZMKL-NLXJDERGSA-N
XLogP17.54
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.39
LogP ≤ 517.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134718595
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489
(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
CID 133023123
(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
CID 133023345
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate
CID 75962374

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate?
The IUPAC name of [(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate (CID 134770592) is [(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate.
What is the SMILES notation for [(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate?
The canonical SMILES for [(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of [(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate?
The InChIKey is UKGLWJJNDDZMKL-NLXJDERGSA-N. The full InChI is InChI=1S/C53H105O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-48-53(55)61-51(50-60-62(56,57)58)49-59-52(54)47-45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h51H,3-50H2,1-2H3,(H2,56,57,58)/t51-/m1/s1.
What are the key properties of [(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate?
[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate has a molecular weight of 901.39 g/mol, XLogP of 17.54, 52 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 134770592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).