[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate

C44H88NO8P — CID 52924722

IUPAC[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h42H,3-41,45H2,1-2H3,(H,48,49)/t42-/m1/s1
InChIKeyFIAFZCLCCKIVTH-HUESYALOSA-N
MW790.16 g/mol
LogP13.23
Rot. Bonds44

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate (PubChem CID 52924722) has the molecular formula C44H88NO8P and a molecular weight of 790.16 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate.

Molecular Properties

Compound Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate
PubChem CID52924722
Molecular FormulaC44H88NO8P
Molecular Weight790.16 g/mol
Exact Mass789.62
IUPAC Name[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C44H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h42H,3-41,45H2,1-2H3,(H,48,49)/t42-/m1/s1
InChIKeyFIAFZCLCCKIVTH-HUESYALOSA-N
XLogP13.23
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.16
LogP ≤ 513.23
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-heptadecanoyloxypropyl] docosanoate?
The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate (CID 52924722) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate.
What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate?
The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate?
The InChIKey is FIAFZCLCCKIVTH-HUESYALOSA-N. The full InChI is InChI=1S/C44H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-24-18-16-14-12-10-8-6-4-2/h42H,3-41,45H2,1-2H3,(H,48,49)/t42-/m1/s1.
What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate?
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate has a molecular weight of 790.16 g/mol, XLogP of 13.23, 44 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-heptadecanoyloxypropyl] docosanoate is sourced from PubChem (CID 52924722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).