(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate

C51H101O8P — CID 133023123

IUPAC(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C51H101O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-51(53)59-49(48-58-60(54,55)56)47-57-50(52)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h49H,3-48H2,1-2H3,(H2,54,55,56)
InChIKeyBWYDYGWTBAADTA-UHFFFAOYSA-N
MW873.33 g/mol
LogP16.75
Rot. Bonds50

About (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate

(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate (PubChem CID 133023123) has the molecular formula C51H101O8P and a molecular weight of 873.33 g/mol. Its IUPAC name is (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate.

Molecular Properties

Compound Name(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
PubChem CID133023123
Molecular FormulaC51H101O8P
Molecular Weight873.33 g/mol
Exact Mass872.72
IUPAC Name(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O
InChIInChI=1S/C51H101O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-51(53)59-49(48-58-60(54,55)56)47-57-50(52)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h49H,3-48H2,1-2H3,(H2,54,55,56)
InChIKeyBWYDYGWTBAADTA-UHFFFAOYSA-N
XLogP16.75
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.33
LogP ≤ 516.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-2-nonanoyloxy-3-phosphonooxypropyl] undecanoate
CID 163410232
[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] henicosanoate
CID 52929272
(1-dodecanoyloxy-3-phosphonooxypropan-2-yl) heptadecanoate
CID 75961505
(1-pentadecanoyloxy-3-phosphonooxypropan-2-yl) octadecanoate
CID 75962365
(1-phosphonooxy-3-undecanoyloxypropan-2-yl) hexacosanoate
CID 133021246
[(2R)-2-pentadecanoyloxy-3-phosphonooxypropyl] pentadecanoate
CID 52929562
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] hexadecanoate
CID 134762849
[(2R)-1-dodecanoyloxy-3-phosphonooxypropan-2-yl] pentacosanoate
CID 134718595
[(2R)-1-phosphonooxy-3-undecanoyloxypropan-2-yl] nonadecanoate
CID 134779489
[(2R)-1-phosphonooxy-3-tetracosanoyloxypropan-2-yl] hexacosanoate
CID 134770592
(1-pentacosanoyloxy-3-phosphonooxypropan-2-yl) hexacosanoate
CID 133023345
(1-phosphonooxy-3-tetradecanoyloxypropan-2-yl) icosanoate
CID 75962374

Frequently Asked Questions

What is the IUPAC name of (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate?
The IUPAC name of (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate (CID 133023123) is (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate.
What is the SMILES notation for (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate?
The canonical SMILES for (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O.
What is the InChIKey of (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate?
The InChIKey is BWYDYGWTBAADTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H101O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-51(53)59-49(48-58-60(54,55)56)47-57-50(52)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h49H,3-48H2,1-2H3,(H2,54,55,56).
What are the key properties of (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate?
(1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate has a molecular weight of 873.33 g/mol, XLogP of 16.75, 50 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phosphonooxy-3-tricosanoyloxypropan-2-yl) pentacosanoate is sourced from PubChem (CID 133023123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).