[(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate

C42H83O8P — CID 131822395

IUPAC[(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C42H83O8P/c1-5-39(4)33-29-25-21-17-13-8-6-7-9-14-18-22-26-30-34-41(43)48-36-40(37-49-51(45,46)47)50-42(44)35-31-27-23-19-15-11-10-12-16-20-24-28-32-38(2)3/h38-40H,5-37H2,1-4H3,(H2,45,46,47)/t39?,40-/m1/s1
InChIKeyVEUMXICKCWCNTL-DHPKCYQYSA-N
MW747.09 g/mol
LogP12.96
Rot. Bonds39

About [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate

[(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate (PubChem CID 131822395) has the molecular formula C42H83O8P and a molecular weight of 747.09 g/mol. Its IUPAC name is [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate.

Molecular Properties

Compound Name[(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
PubChem CID131822395
Molecular FormulaC42H83O8P
Molecular Weight747.09 g/mol
Exact Mass746.58
IUPAC Name[(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
SMILESCCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C42H83O8P/c1-5-39(4)33-29-25-21-17-13-8-6-7-9-14-18-22-26-30-34-41(43)48-36-40(37-49-51(45,46)47)50-42(44)35-31-27-23-19-15-11-10-12-16-20-24-28-32-38(2)3/h38-40H,5-37H2,1-4H3,(H2,45,46,47)/t39?,40-/m1/s1
InChIKeyVEUMXICKCWCNTL-DHPKCYQYSA-N
XLogP12.96
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.09
LogP ≤ 512.96
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-(19-methylicosanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822398
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 16-methylheptadecanoate
CID 131822365
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 15-methylhexadecanoate
CID 131822364
[(2R)-1-(10-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 18-methylnonadecanoate
CID 131822367
[(2R)-2-(10-methylundecanoyloxy)-3-phosphonooxypropyl] 10-methyldodecanoate
CID 131822359
[(2R)-1-(11-methyldodecanoyloxy)-3-phosphonooxypropan-2-yl] 14-methylpentadecanoate
CID 131822459
[(2R)-2-(11-methyldodecanoyloxy)-3-phosphonooxypropyl] 11-methyldodecanoate
CID 131822456
[(2R)-1-octanoyloxy-3-phosphonooxypropan-2-yl] 14-methylhexadecanoate
CID 131822338
[(2R)-2-nonadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822379
[(2R)-1-nonadecanoyloxy-3-phosphonooxypropan-2-yl] 18-methylicosanoate
CID 131822279
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] 18-methylicosanoate
CID 131822375
[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 20-methylhenicosanoate
CID 131823183

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate?
The IUPAC name of [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate (CID 131822395) is [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate.
What is the SMILES notation for [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate?
The canonical SMILES for [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate is CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate?
The InChIKey is VEUMXICKCWCNTL-DHPKCYQYSA-N. The full InChI is InChI=1S/C42H83O8P/c1-5-39(4)33-29-25-21-17-13-8-6-7-9-14-18-22-26-30-34-41(43)48-36-40(37-49-51(45,46)47)50-42(44)35-31-27-23-19-15-11-10-12-16-20-24-28-32-38(2)3/h38-40H,5-37H2,1-4H3,(H2,45,46,47)/t39?,40-/m1/s1.
What are the key properties of [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate?
[(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate has a molecular weight of 747.09 g/mol, XLogP of 12.96, 39 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(16-methylheptadecanoyloxy)-3-phosphonooxypropyl] 18-methylicosanoate is sourced from PubChem (CID 131822395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).