[2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate

C36H72NO8P — CID 165278252

IUPAC[2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC
InChIInChI=1S/C36H72NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-35(39)37-30-31-44-46(41,42)45-33-34(38)32-43-36(40)29-27-25-23-12-10-8-6-4-2/h34,38H,3-33H2,1-2H3,(H,37,39)(H,41,42)
InChIKeyPYIOEUKGUQWJEJ-UHFFFAOYSA-N
MW677.95 g/mol
LogP9.71
Rot. Bonds36

About [2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate

[2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate (PubChem CID 165278252) has the molecular formula C36H72NO8P and a molecular weight of 677.95 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate
PubChem CID165278252
Molecular FormulaC36H72NO8P
Molecular Weight677.95 g/mol
Exact Mass677.50
IUPAC Name[2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC
InChIInChI=1S/C36H72NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-35(39)37-30-31-44-46(41,42)45-33-34(38)32-43-36(40)29-27-25-23-12-10-8-6-4-2/h34,38H,3-33H2,1-2H3,(H,37,39)(H,41,42)
InChIKeyPYIOEUKGUQWJEJ-UHFFFAOYSA-N
XLogP9.71
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.95
LogP ≤ 59.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165227474
[2-hydroxy-3-[hydroxy-[2-(nonadecanoylamino)ethoxy]phosphoryl]oxypropyl] henicosanoate
CID 165320749
[3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
CID 165254954
[2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] tridecanoate
CID 165331925
[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
CID 165274703
[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 165290668
[3-[2-(henicosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] hexanoate
CID 165275301
[2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate
CID 165319622
[3-[2-(dodecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octanoate
CID 165335080
[2-hydroxy-3-[hydroxy-[2-(nonanoylamino)ethoxy]phosphoryl]oxypropyl] tricosanoate
CID 165320693
[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptacosanoate
CID 165215495
[3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] octadecanoate
CID 165305531

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate?
The IUPAC name of [2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate (CID 165278252) is [2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate.
What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate?
The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate is CCCCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC.
What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate?
The InChIKey is PYIOEUKGUQWJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-35(39)37-30-31-44-46(41,42)45-33-34(38)32-43-36(40)29-27-25-23-12-10-8-6-4-2/h34,38H,3-33H2,1-2H3,(H,37,39)(H,41,42).
What are the key properties of [2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate?
[2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate has a molecular weight of 677.95 g/mol, XLogP of 9.71, 36 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate is sourced from PubChem (CID 165278252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).