[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate

C48H97O9P — CID 165286600

IUPAC[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C48H97O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-48(51)57-47(45-56-58(52,53)55-43-46(50)42-49)44-54-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h46-47,49-50H,3-45H2,1-2H3,(H,52,53)
InChIKeyREUKCVYYKZSJTD-UHFFFAOYSA-N
MW849.27 g/mol
LogP14.27
Rot. Bonds49

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate (PubChem CID 165286600) has the molecular formula C48H97O9P and a molecular weight of 849.27 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate.

Molecular Properties

Compound Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate
PubChem CID165286600
Molecular FormulaC48H97O9P
Molecular Weight849.27 g/mol
Exact Mass848.69
IUPAC Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C48H97O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-48(51)57-47(45-56-58(52,53)55-43-46(50)42-49)44-54-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h46-47,49-50H,3-45H2,1-2H3,(H,52,53)
InChIKeyREUKCVYYKZSJTD-UHFFFAOYSA-N
XLogP14.27
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds49
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.27
LogP ≤ 514.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-pentacosoxypropan-2-yl] hexadecanoate
CID 165232909
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-heptadecoxypropan-2-yl] heptadecanoate
CID 165251242
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] docosanoate
CID 75960225
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] docosanoate
CID 165335136
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetradecoxypropan-2-yl] octadecanoate
CID 165181796
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexacosoxypropan-2-yl] pentadecanoate
CID 165317194
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-dodecoxypropan-2-yl] tetracosanoate
CID 165332163
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tetracosoxypropan-2-yl] decanoate
CID 165310978
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-tridecoxypropan-2-yl] pentadecanoate
CID 165335772
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl] icosanoate
CID 52927333
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] nonadecanoate
CID 52927305
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-docosoxypropan-2-yl] hexacosanoate
CID 165311895

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate?
The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate (CID 165286600) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate.
What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate?
The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO.
What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate?
The InChIKey is REUKCVYYKZSJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H97O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-48(51)57-47(45-56-58(52,53)55-43-46(50)42-49)44-54-41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h46-47,49-50H,3-45H2,1-2H3,(H,52,53).
What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate?
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate has a molecular weight of 849.27 g/mol, XLogP of 14.27, 49 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexadecoxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 165286600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).