[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate

C28H56NO8P — CID 163410151

IUPAC[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C28H56NO8P/c1-3-5-7-9-11-12-13-14-15-17-19-21-28(31)37-26(25-36-38(32,33)35-23-22-29)24-34-27(30)20-18-16-10-8-6-4-2/h26H,3-25,29H2,1-2H3,(H,32,33)/t26-/m1/s1
InChIKeyMLSHFWQYNPTLMB-AREMUKBSSA-N
MW565.73 g/mol
LogP6.99
Rot. Bonds28

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate (PubChem CID 163410151) has the molecular formula C28H56NO8P and a molecular weight of 565.73 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate.

Molecular Properties

Compound Name[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
PubChem CID163410151
Molecular FormulaC28H56NO8P
Molecular Weight565.73 g/mol
Exact Mass565.37
IUPAC Name[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C28H56NO8P/c1-3-5-7-9-11-12-13-14-15-17-19-21-28(31)37-26(25-36-38(32,33)35-23-22-29)24-34-27(30)20-18-16-10-8-6-4-2/h26H,3-25,29H2,1-2H3,(H,32,33)/t26-/m1/s1
InChIKeyMLSHFWQYNPTLMB-AREMUKBSSA-N
XLogP6.99
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.73
LogP ≤ 56.99
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
[(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
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] heptadecanoate
CID 138122903

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate?
The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate (CID 163410151) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate.
What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate?
The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate?
The InChIKey is MLSHFWQYNPTLMB-AREMUKBSSA-N. The full InChI is InChI=1S/C28H56NO8P/c1-3-5-7-9-11-12-13-14-15-17-19-21-28(31)37-26(25-36-38(32,33)35-23-22-29)24-34-27(30)20-18-16-10-8-6-4-2/h26H,3-25,29H2,1-2H3,(H,32,33)/t26-/m1/s1.
What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate?
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate has a molecular weight of 565.73 g/mol, XLogP of 6.99, 28 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-nonanoyloxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 163410151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).