[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] tetracosanoate

C78H148O17P2 — CID 156914044

About [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] tetracosanoate

[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] tetracosanoate (PubChem CID 156914044) has the molecular formula C78H148O17P2 and a molecular weight of 1419.97 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] tetracosanoate
• PubChem CID: 156914044
• Molecular Formula: C78H148O17P2
• Molecular Weight: 1419.97 g/mol
• Exact Mass: 1419.02
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] tetracosanoate
• SMILES: CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C78H148O17P2/c1-6-10-13-16-19-21-23-25-27-28-29-30-31-32-34-36-38-43-48-53-58-63-77(82)95-74(68-89-76(81)62-57-52-47-42-37-35-33-26-24-22-20-17-14-11-7-2)70-93-97(86,87)91-66-72(79)65-90-96(84,85)92-69-73(67-88-75(80)61-56-51-45-18-15-12-8-3)94-78(83)64-59-54-49-44-40-39-41-46-50-55-60-71(5)9-4/h22,24,26,33,71-74,79H,6-21,23,25,27-32,34-70H2,1-5H3,(H,84,85)(H,86,87)/b24-22-,33-26-/t71?,72-,73+,74+/m0/s1
• InChIKey: RHSBHTYTLHWTMB-WZRKWZLQSA-N
• XLogP: 22.81
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 76
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.97
LogP ≤ 5	22.81
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] tetracosanoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] tetracosanoate (CID 156914044) is [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] tetracosanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] tetracosanoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] tetracosanoate is CCCCCC/C=C\C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] tetracosanoate?

The InChIKey is RHSBHTYTLHWTMB-WZRKWZLQSA-N. The full InChI is InChI=1S/C78H148O17P2/c1-6-10-13-16-19-21-23-25-27-28-29-30-31-32-34-36-38-43-48-53-58-63-77(82)95-74(68-89-76(81)62-57-52-47-42-37-35-33-26-24-22-20-17-14-11-7-2)70-93-97(86,87)91-66-72(79)65-90-96(84,85)92-69-73(67-88-75(80)61-56-51-45-18-15-12-8-3)94-78(83)64-59-54-49-44-40-39-41-46-50-55-60-71(5)9-4/h22,24,26,33,71-74,79H,6-21,23,25,27-32,34-70H2,1-5H3,(H,84,85)(H,86,87)/b24-22-,33-26-/t71?,72-,73+,74+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] tetracosanoate?

[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] tetracosanoate has a molecular weight of 1419.97 g/mol, XLogP of 22.81, 76 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(14-methylhexadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 156914044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).