[(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate

C77H144O17P2 — CID 131767004

About [(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate

[(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate (PubChem CID 131767004) has the molecular formula C77H144O17P2 and a molecular weight of 1403.93 g/mol. Its IUPAC name is [(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate.

Molecular Properties

• Compound Name: [(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate
• PubChem CID: 131767004
• Molecular Formula: C77H144O17P2
• Molecular Weight: 1403.93 g/mol
• Exact Mass: 1402.99
• IUPAC Name: [(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C77H144O17P2/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-59-63-76(81)93-72(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(68-88-75(80)62-58-54-50-46-42-38-32-28-24-20-16-12-8-4)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h21,25-26,30,33,35,71-73,78H,5-20,22-24,27-29,31-32,34,36-70H2,1-4H3,(H,83,84)(H,85,86)/b25-21-,30-26-,35-33-/t71-,72-,73-/m1/s1
• InChIKey: PLJYUSCGRKAJBT-GYJDOXILSA-N
• XLogP: 22.34
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 75
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.93
LogP ≤ 5	22.34
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate?

The IUPAC name of [(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate (CID 131767004) is [(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate.

What is the SMILES notation for [(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate?

The canonical SMILES for [(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate?

The InChIKey is PLJYUSCGRKAJBT-GYJDOXILSA-N. The full InChI is InChI=1S/C77H144O17P2/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-59-63-76(81)93-72(67-87-74(79)61-57-53-49-45-41-37-31-27-23-19-15-11-7-3)69-91-95(83,84)89-65-71(78)66-90-96(85,86)92-70-73(68-88-75(80)62-58-54-50-46-42-38-32-28-24-20-16-12-8-4)94-77(82)64-60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h21,25-26,30,33,35,71-73,78H,5-20,22-24,27-29,31-32,34,36-70H2,1-4H3,(H,83,84)(H,85,86)/b25-21-,30-26-,35-33-/t71-,72-,73-/m1/s1.

What are the key properties of [(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate?

[(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate has a molecular weight of 1403.93 g/mol, XLogP of 22.34, 75 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-hexadecanoyloxy-3-[[(2S)-3-[[(2R)-3-hexadecanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropan-2-yl] (Z)-octadec-11-enoate is sourced from PubChem (CID 131767004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).