[2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate

C39H78NO9P — CID 89393533

IUPAC[2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNCCO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(42)46-35-37(36-48-50(44,45)47-34-32-40-31-33-41)49-39(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-41H,3-36H2,1-2H3,(H,44,45)
InChIKeyOKXPZCKHPJMATG-UHFFFAOYSA-N
MW736.02 g/mol
LogP10.12
Rot. Bonds40

About [2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate

[2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate (PubChem CID 89393533) has the molecular formula C39H78NO9P and a molecular weight of 736.02 g/mol. Its IUPAC name is [2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

Compound Name[2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate
PubChem CID89393533
Molecular FormulaC39H78NO9P
Molecular Weight736.02 g/mol
Exact Mass735.54
IUPAC Name[2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNCCO)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(42)46-35-37(36-48-50(44,45)47-34-32-40-31-33-41)49-39(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-41H,3-36H2,1-2H3,(H,44,45)
InChIKeyOKXPZCKHPJMATG-UHFFFAOYSA-N
XLogP10.12
TPSA140.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.02
LogP ≤ 510.12
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

[3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139501060
2,3-di(octadecanoyloxy)propyl octadecanoate;2-(2-hydroxyethylamino)ethanol
CID 87199255
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
4-[2-[[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxyethylamino]butanoic acid
CID 174246959
azane;[(2R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 131871038
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] heptacosanoate
CID 138132152
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] undecanoate
CID 138229553
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-docosanoyloxypropan-2-yl] tetracosanoate
CID 53479847
[3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] octadecanoate
CID 6426734
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] octadecanoate
CID 134754041

Frequently Asked Questions

What is the IUPAC name of [2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate?
The IUPAC name of [2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate (CID 89393533) is [2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate.
What is the SMILES notation for [2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate?
The canonical SMILES for [2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNCCO)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate?
The InChIKey is OKXPZCKHPJMATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(42)46-35-37(36-48-50(44,45)47-34-32-40-31-33-41)49-39(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-41H,3-36H2,1-2H3,(H,44,45).
What are the key properties of [2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate?
[2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate has a molecular weight of 736.02 g/mol, XLogP of 10.12, 40 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hexadecanoyloxy-3-[hydroxy-[2-(2-hydroxyethylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 89393533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).