[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate

C33H66NO8P — CID 165227474

IUPAC[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC
InChIInChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-32(36)34-27-28-41-43(38,39)42-30-31(35)29-40-33(37)26-24-22-20-12-10-8-6-4-2/h31,35H,3-30H2,1-2H3,(H,34,36)(H,38,39)
InChIKeyIEIGOPABPQTBNP-UHFFFAOYSA-N
MW635.86 g/mol
LogP8.54
Rot. Bonds33

About [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate

[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate (PubChem CID 165227474) has the molecular formula C33H66NO8P and a molecular weight of 635.86 g/mol. Its IUPAC name is [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate.

Molecular Properties

Compound Name[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
PubChem CID165227474
Molecular FormulaC33H66NO8P
Molecular Weight635.86 g/mol
Exact Mass635.45
IUPAC Name[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC
InChIInChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-32(36)34-27-28-41-43(38,39)42-30-31(35)29-40-33(37)26-24-22-20-12-10-8-6-4-2/h31,35H,3-30H2,1-2H3,(H,34,36)(H,38,39)
InChIKeyIEIGOPABPQTBNP-UHFFFAOYSA-N
XLogP8.54
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.86
LogP ≤ 58.54
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

[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
[2-hydroxy-3-[hydroxy-[2-(icosanoylamino)ethoxy]phosphoryl]oxypropyl] undecanoate
CID 165278252

Frequently Asked Questions

What is the IUPAC name of [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate?
The IUPAC name of [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate (CID 165227474) is [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate.
What is the SMILES notation for [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate?
The canonical SMILES for [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate is CCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC.
What is the InChIKey of [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate?
The InChIKey is IEIGOPABPQTBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-32(36)34-27-28-41-43(38,39)42-30-31(35)29-40-33(37)26-24-22-20-12-10-8-6-4-2/h31,35H,3-30H2,1-2H3,(H,34,36)(H,38,39).
What are the key properties of [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate?
[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate has a molecular weight of 635.86 g/mol, XLogP of 8.54, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] undecanoate is sourced from PubChem (CID 165227474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).