[3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

C55H108NO11P — CID 123818470

IUPAC[3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OC(CC)(CC)CCOC(C)(CC)CC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H108NO11P/c1-8-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-51(57)62-48-50(66-52(58)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-9-2)49-65-68(60,61)64-47-45-56-53(59)67-55(12-5,13-6)44-46-63-54(7,10-3)11-4/h50H,8-49H2,1-7H3,(H,56,59)(H,60,61)
InChIKeyIWMVEVJUEAJCDD-UHFFFAOYSA-N
MW990.44 g/mol
LogP16.37
Rot. Bonds51

About [3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

[3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 123818470) has the molecular formula C55H108NO11P and a molecular weight of 990.44 g/mol. Its IUPAC name is [3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
PubChem CID123818470
Molecular FormulaC55H108NO11P
Molecular Weight990.44 g/mol
Exact Mass989.77
IUPAC Name[3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OC(CC)(CC)CCOC(C)(CC)CC)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H108NO11P/c1-8-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-51(57)62-48-50(66-52(58)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-9-2)49-65-68(60,61)64-47-45-56-53(59)67-55(12-5,13-6)44-46-63-54(7,10-3)11-4/h50H,8-49H2,1-7H3,(H,56,59)(H,60,61)
InChIKeyIWMVEVJUEAJCDD-UHFFFAOYSA-N
XLogP16.37
TPSA155.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds51
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.44
LogP ≤ 516.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane
CID 172875062
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
[2-hexadecanoyloxy-3-[hydroxy-[2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate
CID 123729172
[(2R)-3-[2-(ethenoxycarbonylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 88878405
[3-[hydroxy-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 118148239
[(2R)-3-[hydroxy-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonylamino]ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 118698114
CID 171629334
CID 171629334
[3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate
CID 162488189
[3-[2-(ethylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 139501060
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 14299940
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] heptacosanoate
CID 138132152
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] undecanoate
CID 138229553

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (CID 123818470) is [3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OC(CC)(CC)CCOC(C)(CC)CC)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is IWMVEVJUEAJCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H108NO11P/c1-8-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-51(57)62-48-50(66-52(58)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-9-2)49-65-68(60,61)64-47-45-56-53(59)67-55(12-5,13-6)44-46-63-54(7,10-3)11-4/h50H,8-49H2,1-7H3,(H,56,59)(H,60,61).
What are the key properties of [3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
[3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 990.44 g/mol, XLogP of 16.37, 51 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[3-ethyl-1-(3-methylpentan-3-yloxy)pentan-3-yl]oxycarbonylamino]ethoxy-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 123818470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).