[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

C73H138O17P2 — CID 156908073

About [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (PubChem CID 156908073) has the molecular formula C73H138O17P2 and a molecular weight of 1349.84 g/mol. Its IUPAC name is [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• PubChem CID: 156908073
• Molecular Formula: C73H138O17P2
• Molecular Weight: 1349.84 g/mol
• Exact Mass: 1348.94
• IUPAC Name: [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COCCCCCCC/C=C\CCCCCCC=O)OCCCCCCC/C=C\CCCCCCC=O)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H138O17P2/c1-3-5-7-9-11-13-15-21-27-33-39-45-51-57-72(77)85-66-71(90-73(78)58-52-46-40-34-28-22-16-14-12-10-8-6-4-2)68-89-92(81,82)87-64-69(76)63-86-91(79,80)88-67-70(84-62-56-50-44-38-32-26-20-18-24-30-36-42-48-54-60-75)65-83-61-55-49-43-37-31-25-19-17-23-29-35-41-47-53-59-74/h17-20,59-60,69-71,76H,3-16,21-58,61-68H2,1-2H3,(H,79,80)(H,81,82)/b19-17-,20-18-/t69-,70-,71-/m1/s1
• InChIKey: KZGFDSKZHKABNC-HQIXJSDFSA-N
• XLogP: 20.31
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 76
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.84
LogP ≤ 5	20.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The IUPAC name of [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate (CID 156908073) is [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COCCCCCCC/C=C\CCCCCCC=O)OCCCCCCC/C=C\CCCCCCC=O)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

The InChIKey is KZGFDSKZHKABNC-HQIXJSDFSA-N. The full InChI is InChI=1S/C73H138O17P2/c1-3-5-7-9-11-13-15-21-27-33-39-45-51-57-72(77)85-66-71(90-73(78)58-52-46-40-34-28-22-16-14-12-10-8-6-4-2)68-89-92(81,82)87-64-69(76)63-86-91(79,80)88-67-70(84-62-56-50-44-38-32-26-20-18-24-30-36-42-48-54-60-75)65-83-61-55-49-43-37-31-25-19-17-23-29-35-41-47-53-59-74/h17-20,59-60,69-71,76H,3-16,21-58,61-68H2,1-2H3,(H,79,80)(H,81,82)/b19-17-,20-18-/t69-,70-,71-/m1/s1.

What are the key properties of [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate?

[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate has a molecular weight of 1349.84 g/mol, XLogP of 20.31, 76 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis[(Z)-16-oxohexadec-8-enoxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate is sourced from PubChem (CID 156908073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).