[3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate

C74H144N2O14P2-2 — CID 20747102

IUPAC[3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate
SMILESCCCCCCCCCCCCCCCC(=O)CCC(COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C74H146N2O14P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(77)62-61-68(75-72(79)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)64-87-91(82,83)89-66-71(78)67-90-92(84,85)88-65-69(76-73(80)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-86-74(81)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h68-69,71,78H,5-67H2,1-4H3,(H,75,79)(H,76,80)(H,82,83)(H,84,85)/p-2
InChIKeyWBIPCUMFDOXIMI-UHFFFAOYSA-L
MW1347.91 g/mol
LogP20.14
Rot. Bonds75

About [3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate

[3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate (PubChem CID 20747102) has the molecular formula C74H144N2O14P2-2 and a molecular weight of 1347.91 g/mol. Its IUPAC name is [3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate.

Molecular Properties

Compound Name[3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate
PubChem CID20747102
Molecular FormulaC74H144N2O14P2-2
Molecular Weight1347.91 g/mol
Exact Mass1347.01
IUPAC Name[3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate
SMILESCCCCCCCCCCCCCCCC(=O)CCC(COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C74H146N2O14P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(77)62-61-68(75-72(79)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)64-87-91(82,83)89-66-71(78)67-90-92(84,85)88-65-69(76-73(80)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-86-74(81)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h68-69,71,78H,5-67H2,1-4H3,(H,75,79)(H,76,80)(H,82,83)(H,84,85)/p-2
InChIKeyWBIPCUMFDOXIMI-UHFFFAOYSA-L
XLogP20.14
TPSA238.98 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds75
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001347.91
LogP ≤ 520.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate with MolForge

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Launch Full Analysis

Related Compounds

[(2S)-2,3-dihydroxypropyl] [(2R)-2-hydroxy-3-octadecanoyloxypropyl] phosphate
CID 71296221
2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] phosphate
CID 86583415
[(2S)-2-(octadecanoylamino)-3-phosphonooxypropyl] butanoate
CID 10673211
disodium;[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [(2R)-2,3-di(tetradecanoyloxy)propyl] phosphate
CID 171920887
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] phosphate
CID 71296162
sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate
CID 139035771
[(2R)-2-hydroxy-3-tricosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134742781
(2-hydroxy-3-tetracosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779482
(2-hydroxy-3-icosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779474
[(2R)-3-docosanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779479
sodium [(2R)-2-hydroxy-3-octadecanoyloxypropyl] hydrogen phosphate
CID 101184896
sodium [(2R)-2-hydroxy-3-tetradecanoyloxypropyl] hydrogen phosphate
CID 101184897

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate?
The IUPAC name of [3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate (CID 20747102) is [3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate.
What is the SMILES notation for [3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate?
The canonical SMILES for [3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate is CCCCCCCCCCCCCCCC(=O)CCC(COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC)NC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate?
The InChIKey is WBIPCUMFDOXIMI-UHFFFAOYSA-L. The full InChI is InChI=1S/C74H146N2O14P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(77)62-61-68(75-72(79)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)64-87-91(82,83)89-66-71(78)67-90-92(84,85)88-65-69(76-73(80)59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-86-74(81)60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h68-69,71,78H,5-67H2,1-4H3,(H,75,79)(H,76,80)(H,82,83)(H,84,85)/p-2.
What are the key properties of [3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate?
[3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate has a molecular weight of 1347.91 g/mol, XLogP of 20.14, 75 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(hexadecanoylamino)-3-hexadecanoyloxypropoxy]-oxidophosphoryl]oxy-2-hydroxypropyl] [2-(hexadecanoylamino)-5-oxoicosyl] phosphate is sourced from PubChem (CID 20747102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).