[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate

C81H158O17P2 — CID 118702664

About [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate

[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate (PubChem CID 118702664) has the molecular formula C81H158O17P2 and a molecular weight of 1466.09 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate
• PubChem CID: 118702664
• Molecular Formula: C81H158O17P2
• Molecular Weight: 1466.09 g/mol
• Exact Mass: 1465.10
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-35-37-39-43-46-50-54-58-62-66-79(84)92-72-76(97-80(85)67-63-59-55-51-47-42-32-28-24-20-16-12-8-4)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(71-91-78(83)65-61-57-53-49-45-41-31-27-23-19-15-11-7-3)98-81(86)68-64-60-56-52-48-44-40-38-36-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/t75-,76-,77-/m1/s1
• InChIKey: PYWNXYGGAZHMRG-IVQDROGGSA-N
• XLogP: 24.57
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 82
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.09
LogP ≤ 5	24.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate (CID 118702664) is [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate?

The InChIKey is PYWNXYGGAZHMRG-IVQDROGGSA-N. The full InChI is InChI=1S/C81H158O17P2/c1-5-9-13-17-21-25-29-33-35-37-39-43-46-50-54-58-62-66-79(84)92-72-76(97-80(85)67-63-59-55-51-47-42-32-28-24-20-16-12-8-4)73-95-99(87,88)93-69-75(82)70-94-100(89,90)96-74-77(71-91-78(83)65-61-57-53-49-45-41-31-27-23-19-15-11-7-3)98-81(86)68-64-60-56-52-48-44-40-38-36-34-30-26-22-18-14-10-6-2/h75-77,82H,5-74H2,1-4H3,(H,87,88)(H,89,90)/t75-,76-,77-/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate?

[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate has a molecular weight of 1466.09 g/mol, XLogP of 24.57, 82 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-3-hexadecanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] icosanoate is sourced from PubChem (CID 118702664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).