[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C39H80N2O11P2 — CID 91355252

IUPAC[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)OP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H80N2O11P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(42)47-35-37(36-50-54(46,49-34-32-41)52-53(44,45)48-33-31-40)51-39(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,40-41H2,1-2H3,(H,44,45)/t37-,54?/m1/s1
InChIKeyPULIIMKZPIZWNG-QBRVUQQVSA-N
MW815.02 g/mol
LogP10.60
Rot. Bonds42

About [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 91355252) has the molecular formula C39H80N2O11P2 and a molecular weight of 815.02 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID91355252
Molecular FormulaC39H80N2O11P2
Molecular Weight815.02 g/mol
Exact Mass814.52
IUPAC Name[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)OP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C39H80N2O11P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(42)47-35-37(36-50-54(46,49-34-32-41)52-53(44,45)48-33-31-40)51-39(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,40-41H2,1-2H3,(H,44,45)/t37-,54?/m1/s1
InChIKeyPULIIMKZPIZWNG-QBRVUQQVSA-N
XLogP10.60
TPSA195.93 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.02
LogP ≤ 510.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] hexacosanoate
CID 134762256
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] docosanoate
CID 138165440
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138205000
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] henicosanoate
CID 138229083
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] pentacosanoate
CID 134757740
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] pentadecanoate
CID 134780199
[(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
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonanoyloxypropyl] dodecanoate
CID 164890063
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tricosanoate
CID 134784798

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 91355252) is [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCCN)OP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is PULIIMKZPIZWNG-QBRVUQQVSA-N. The full InChI is InChI=1S/C39H80N2O11P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(42)47-35-37(36-50-54(46,49-34-32-41)52-53(44,45)48-33-31-40)51-39(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37H,3-36,40-41H2,1-2H3,(H,44,45)/t37-,54?/m1/s1.
What are the key properties of [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
[(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 815.02 g/mol, XLogP of 10.60, 42 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-aminoethoxy-[2-aminoethoxy(hydroxy)phosphoryl]oxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 91355252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).