[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane

C28H58NO8P — CID 138403238

IUPAC[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane
SMILESC.CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC
InChIInChI=1S/C27H54NO8P.CH4/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-26(29)33-23-25(24-35-37(31,32)34-22-21-28)36-27(30)20-17-8-6-4-2;/h25H,3-24,28H2,1-2H3,(H,31,32);1H4/t25-;/m1./s1
InChIKeyJEIQHVKQPYHSJJ-VQIWEWKSSA-N
MW567.75 g/mol
LogP7.23
Rot. Bonds27

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane (PubChem CID 138403238) has the molecular formula C28H58NO8P and a molecular weight of 567.75 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane.

Molecular Properties

Compound Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane
PubChem CID138403238
Molecular FormulaC28H58NO8P
Molecular Weight567.75 g/mol
Exact Mass567.39
IUPAC Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane
SMILESC.CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC
InChIInChI=1S/C27H54NO8P.CH4/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-26(29)33-23-25(24-35-37(31,32)34-22-21-28)36-27(30)20-17-8-6-4-2;/h25H,3-24,28H2,1-2H3,(H,31,32);1H4/t25-;/m1./s1
InChIKeyJEIQHVKQPYHSJJ-VQIWEWKSSA-N
XLogP7.23
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.75
LogP ≤ 57.23
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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane?
The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane (CID 138403238) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane.
What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane?
The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane is C.CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC.
What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane?
The InChIKey is JEIQHVKQPYHSJJ-VQIWEWKSSA-N. The full InChI is InChI=1S/C27H54NO8P.CH4/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-26(29)33-23-25(24-35-37(31,32)34-22-21-28)36-27(30)20-17-8-6-4-2;/h25H,3-24,28H2,1-2H3,(H,31,32);1H4/t25-;/m1./s1.
What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane?
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane has a molecular weight of 567.75 g/mol, XLogP of 7.23, 27 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptanoyloxypropyl] pentadecanoate;methane is sourced from PubChem (CID 138403238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).