[1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate

C54H107O10P — CID 138276977

IUPAC[1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H107O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-54(58)64-52(48-56)50-62-65(59,60)61-49-51(47-55)63-53(57)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h51-52,55-56H,3-50H2,1-2H3,(H,59,60)
InChIKeyUZQHWGZXZPXTHM-UHFFFAOYSA-N
MW947.41 g/mol
LogP16.13
Rot. Bonds54

About [1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate

[1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate (PubChem CID 138276977) has the molecular formula C54H107O10P and a molecular weight of 947.41 g/mol. Its IUPAC name is [1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate.

Molecular Properties

Compound Name[1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
PubChem CID138276977
Molecular FormulaC54H107O10P
Molecular Weight947.41 g/mol
Exact Mass946.76
IUPAC Name[1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H107O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-54(58)64-52(48-56)50-62-65(59,60)61-49-51(47-55)63-53(57)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h51-52,55-56H,3-50H2,1-2H3,(H,59,60)
InChIKeyUZQHWGZXZPXTHM-UHFFFAOYSA-N
XLogP16.13
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds54
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.41
LogP ≤ 516.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentadecanoate
CID 138130296
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-nonanoyloxypropoxy)phosphoryl]oxypropan-2-yl] henicosanoate
CID 138234615
[1-[(2-dodecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] heptacosanoate
CID 138123819
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138225186
[1-[(2-hexanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tricosanoate
CID 138229478
[1-[(2-decanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate
CID 138231386
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-tridecanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138168967
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] pentacosanoate
CID 138184940
[1-[(2-heptanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] tetradecanoate
CID 138299295
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-octanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate
CID 122371171
[1-[(2-heptadecanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] henicosanoate
CID 138238203
[1-hydroxy-3-[hydroxy-(3-hydroxy-2-pentanoyloxypropoxy)phosphoryl]oxypropan-2-yl] octanoate
CID 138149022

Frequently Asked Questions

What is the IUPAC name of [1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate?
The IUPAC name of [1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate (CID 138276977) is [1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate.
What is the SMILES notation for [1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate?
The canonical SMILES for [1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate?
The InChIKey is UZQHWGZXZPXTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H107O10P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-54(58)64-52(48-56)50-62-65(59,60)61-49-51(47-55)63-53(57)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h51-52,55-56H,3-50H2,1-2H3,(H,59,60).
What are the key properties of [1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate?
[1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate has a molecular weight of 947.41 g/mol, XLogP of 16.13, 54 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-docosanoyloxy-3-hydroxypropoxy)-hydroxyphosphoryl]oxy-3-hydroxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 138276977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).