[2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate

C38H76NO8P — CID 165319622

IUPAC[2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C38H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-38(42)45-34-36(40)35-47-48(43,44)46-33-32-39-37(41)30-28-26-24-22-20-14-12-10-8-6-4-2/h36,40H,3-35H2,1-2H3,(H,39,41)(H,43,44)
InChIKeyWZRBXXXOHFYHEQ-UHFFFAOYSA-N
MW706.00 g/mol
LogP10.49
Rot. Bonds38

About [2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate

[2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate (PubChem CID 165319622) has the molecular formula C38H76NO8P and a molecular weight of 706.00 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate
PubChem CID165319622
Molecular FormulaC38H76NO8P
Molecular Weight706.00 g/mol
Exact Mass705.53
IUPAC Name[2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate
SMILESCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C38H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-38(42)45-34-36(40)35-47-48(43,44)46-33-32-39-37(41)30-28-26-24-22-20-14-12-10-8-6-4-2/h36,40H,3-35H2,1-2H3,(H,39,41)(H,43,44)
InChIKeyWZRBXXXOHFYHEQ-UHFFFAOYSA-N
XLogP10.49
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.00
LogP ≤ 510.49
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
[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
[2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate
CID 165278252

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate?
The IUPAC name of [2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate (CID 165319622) is [2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate.
What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate?
The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate?
The InChIKey is WZRBXXXOHFYHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-38(42)45-34-36(40)35-47-48(43,44)46-33-32-39-37(41)30-28-26-24-22-20-14-12-10-8-6-4-2/h36,40H,3-35H2,1-2H3,(H,39,41)(H,43,44).
What are the key properties of [2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate?
[2-hydroxy-3-[hydroxy-[2-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate has a molecular weight of 706.00 g/mol, XLogP of 10.49, 38 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-(tetradecanoylamino)ethoxy]phosphoryl]oxypropyl] nonadecanoate is sourced from PubChem (CID 165319622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).