3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid

C47H92NO10P — CID 165244897

IUPAC3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C47H92NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(51)56-40-43(49)41-57-59(54,55)58-42-44(47(52)53)48-45(50)38-36-34-32-30-28-14-12-10-8-6-4-2/h43-44,49H,3-42H2,1-2H3,(H,48,50)(H,52,53)(H,54,55)
InChIKeyKVCCUNPXOAFIAY-UHFFFAOYSA-N
MW862.22 g/mol
LogP13.07
Rot. Bonds47

About 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid

3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid (PubChem CID 165244897) has the molecular formula C47H92NO10P and a molecular weight of 862.22 g/mol. Its IUPAC name is 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid.

Molecular Properties

Compound Name3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid
PubChem CID165244897
Molecular FormulaC47H92NO10P
Molecular Weight862.22 g/mol
Exact Mass861.65
IUPAC Name3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C47H92NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(51)56-40-43(49)41-57-59(54,55)58-42-44(47(52)53)48-45(50)38-36-34-32-30-28-14-12-10-8-6-4-2/h43-44,49H,3-42H2,1-2H3,(H,48,50)(H,52,53)(H,54,55)
InChIKeyKVCCUNPXOAFIAY-UHFFFAOYSA-N
XLogP13.07
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds47
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.22
LogP ≤ 513.07
H-Bond Donors ≤ 54
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

2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentadecanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165214481
3-[(3-heptadecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(pentacosanoylamino)propanoic acid
CID 165235081
3-[hydroxy-(2-hydroxy-3-undecanoyloxypropoxy)phosphoryl]oxy-2-(nonadecanoylamino)propanoic acid
CID 165273509
2-(hexacosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165181652
3-[(3-henicosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(octanoylamino)propanoic acid
CID 165181882
3-[(3-heptanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(icosanoylamino)propanoic acid
CID 165320691
3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tricosanoylamino)propanoic acid
CID 165194768
3-[(3-dodecanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(heptanoylamino)propanoic acid
CID 165288810
2-(heptanoylamino)-3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165263543
3-[(3-docosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(hexacosanoylamino)propanoic acid
CID 165277211
2-(henicosanoylamino)-3-[hydroxy-(2-hydroxy-3-nonanoyloxypropoxy)phosphoryl]oxypropanoic acid
CID 165233619
3-[hydroxy-(2-hydroxy-3-pentacosanoyloxypropoxy)phosphoryl]oxy-2-(undecanoylamino)propanoic acid
CID 165263524

Frequently Asked Questions

What is the IUPAC name of 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid?
The IUPAC name of 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid (CID 165244897) is 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid.
What is the SMILES notation for 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid?
The canonical SMILES for 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid?
The InChIKey is KVCCUNPXOAFIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H92NO10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-46(51)56-40-43(49)41-57-59(54,55)58-42-44(47(52)53)48-45(50)38-36-34-32-30-28-14-12-10-8-6-4-2/h43-44,49H,3-42H2,1-2H3,(H,48,50)(H,52,53)(H,54,55).
What are the key properties of 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid?
3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid has a molecular weight of 862.22 g/mol, XLogP of 13.07, 47 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-heptacosanoyloxy-2-hydroxypropoxy)-hydroxyphosphoryl]oxy-2-(tetradecanoylamino)propanoic acid is sourced from PubChem (CID 165244897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).