[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C43H85N2O9P — CID 14299940

IUPAC[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCCN)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H85N2O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-42(47)51-38-40(39-53-55(49,50)52-37-36-45-41(46)32-28-27-31-35-44)54-43(48)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39,44H2,1-2H3,(H,45,46)(H,49,50)
InChIKeyIVLBQYFFAUWDCA-UHFFFAOYSA-N
MW805.13 g/mol
LogP11.17
Rot. Bonds43

About [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 14299940) has the molecular formula C43H85N2O9P and a molecular weight of 805.13 g/mol. Its IUPAC name is [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

Compound Name[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
PubChem CID14299940
Molecular FormulaC43H85N2O9P
Molecular Weight805.13 g/mol
Exact Mass804.60
IUPAC Name[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCCN)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H85N2O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-42(47)51-38-40(39-53-55(49,50)52-37-36-45-41(46)32-28-27-31-35-44)54-43(48)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39,44H2,1-2H3,(H,45,46)(H,49,50)
InChIKeyIVLBQYFFAUWDCA-UHFFFAOYSA-N
XLogP11.17
TPSA163.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.13
LogP ≤ 511.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 75250395
6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane
CID 160871759
[3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 88559392
6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane
CID 157444634
[(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101379939
[(2R)-1-dodecanoyloxy-3-[2-[3-[[3-[2-[[(2R)-3-dodecanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl] tetradecanoate
CID 15895498
[(2R)-1-hexadecanoyloxy-3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 91666436
[3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate
CID 162488189
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 99647627
[(2S)-3-[3-aminopropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadecanoate
CID 176746427
[(2S)-1-[3-aminopropoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentadecanoate
CID 176746508

Frequently Asked Questions

What is the IUPAC name of [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The IUPAC name of [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 14299940) is [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.
What is the SMILES notation for [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The canonical SMILES for [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCCCN)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
The InChIKey is IVLBQYFFAUWDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H85N2O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-29-33-42(47)51-38-40(39-53-55(49,50)52-37-36-45-41(46)32-28-27-31-35-44)54-43(48)34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h40H,3-39,44H2,1-2H3,(H,45,46)(H,49,50).
What are the key properties of [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 805.13 g/mol, XLogP of 11.17, 43 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 14299940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).