[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate

C54H108NO8P — CID 134722890

IUPAC[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C54H108NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55)50-60-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h52H,3-51,55H2,1-2H3,(H,58,59)/t52-/m1/s1
InChIKeyBYOCQIYDXISPGE-OIVUAWODSA-N
MW930.43 g/mol
LogP17.13
Rot. Bonds54

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate (PubChem CID 134722890) has the molecular formula C54H108NO8P and a molecular weight of 930.43 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate.

Molecular Properties

Compound Name[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
PubChem CID134722890
Molecular FormulaC54H108NO8P
Molecular Weight930.43 g/mol
Exact Mass929.78
IUPAC Name[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C54H108NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55)50-60-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h52H,3-51,55H2,1-2H3,(H,58,59)/t52-/m1/s1
InChIKeyBYOCQIYDXISPGE-OIVUAWODSA-N
XLogP17.13
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds54
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.43
LogP ≤ 517.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?
The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate (CID 134722890) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate.
What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?
The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?
The InChIKey is BYOCQIYDXISPGE-OIVUAWODSA-N. The full InChI is InChI=1S/C54H108NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-54(57)63-52(51-62-64(58,59)61-49-48-55)50-60-53(56)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h52H,3-51,55H2,1-2H3,(H,58,59)/t52-/m1/s1.
What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate?
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate has a molecular weight of 930.43 g/mol, XLogP of 17.13, 54 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 134722890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).