[(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate

C77H146O17P2 — CID 131829725

About [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate

[(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 131829725) has the molecular formula C77H146O17P2 and a molecular weight of 1405.95 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate
• PubChem CID: 131829725
• Molecular Formula: C77H146O17P2
• Molecular Weight: 1405.95 g/mol
• Exact Mass: 1405.00
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate
• 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)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C77H146O17P2/c1-6-10-13-16-18-20-22-24-30-35-38-42-46-51-56-61-75(80)88-67-73(94-77(82)63-58-53-48-44-40-36-32-29-27-26-28-31-33-37-41-45-50-54-59-70(5)9-4)69-92-96(85,86)90-65-71(78)64-89-95(83,84)91-68-72(66-87-74(79)60-55-49-15-12-8-3)93-76(81)62-57-52-47-43-39-34-25-23-21-19-17-14-11-7-2/h20,22,24,30,70-73,78H,6-19,21,23,25-29,31-69H2,1-5H3,(H,83,84)(H,85,86)/b22-20-,30-24-/t70?,71-,72+,73+/m0/s1
• InChIKey: IVILEQIREFISMU-HPMGYGSASA-N
• XLogP: 22.42
• 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	1405.95
LogP ≤ 5	22.42
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)-2-heptadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate (CID 131829725) is [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate 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)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate?

The InChIKey is IVILEQIREFISMU-HPMGYGSASA-N. The full InChI is InChI=1S/C77H146O17P2/c1-6-10-13-16-18-20-22-24-30-35-38-42-46-51-56-61-75(80)88-67-73(94-77(82)63-58-53-48-44-40-36-32-29-27-26-28-31-33-37-41-45-50-54-59-70(5)9-4)69-92-96(85,86)90-65-71(78)64-89-95(83,84)91-68-72(66-87-74(79)60-55-49-15-12-8-3)93-76(81)62-57-52-47-43-39-34-25-23-21-19-17-14-11-7-2/h20,22,24,30,70-73,78H,6-19,21,23,25-29,31-69H2,1-5H3,(H,83,84)(H,85,86)/b22-20-,30-24-/t70?,71-,72+,73+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate?

[(2R)-1-[[(2S)-3-[[(2R)-2-heptadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 1405.95 g/mol, XLogP of 22.42, 75 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)-2-heptadecanoyloxy-3-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 131829725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).