[(2R)-1-[[(2R)-3-[[(2R)-3-decanoyloxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] 22-methyltetracosanoate

C86H164O17P2 — CID 156914724

About [(2R)-1-[[(2R)-3-[[(2R)-3-decanoyloxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] 22-methyltetracosanoate

[(2R)-1-[[(2R)-3-[[(2R)-3-decanoyloxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 156914724) has the molecular formula C86H164O17P2 and a molecular weight of 1532.19 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-3-[[(2R)-3-decanoyloxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2R)-3-[[(2R)-3-decanoyloxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] 22-methyltetracosanoate
• PubChem CID: 156914724
• Molecular Formula: C86H164O17P2
• Molecular Weight: 1532.19 g/mol
• Exact Mass: 1531.14
• IUPAC Name: [(2R)-1-[[(2R)-3-[[(2R)-3-decanoyloxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] 22-methyltetracosanoate
• SMILES: CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C86H164O17P2/c1-6-10-13-16-19-21-23-25-27-28-29-30-31-35-39-42-46-50-55-60-65-70-84(89)97-76-82(103-86(91)72-67-62-57-52-48-44-40-36-33-32-34-38-41-45-49-54-58-63-68-79(5)9-4)78-101-105(94,95)99-74-80(87)73-98-104(92,93)100-77-81(75-96-83(88)69-64-59-53-18-15-12-8-3)102-85(90)71-66-61-56-51-47-43-37-26-24-22-20-17-14-11-7-2/h22,24,26,37,79-82,87H,6-21,23,25,27-36,38-78H2,1-5H3,(H,92,93)(H,94,95)/b24-22-,37-26-/t79?,80-,81+,82+/m0/s1
• InChIKey: GZOLXONCTCNHJL-OEJPMEMKSA-N
• XLogP: 25.93
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 84
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.19
LogP ≤ 5	25.93
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-[[(2R)-3-[[(2R)-3-decanoyloxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-1-[[(2R)-3-[[(2R)-3-decanoyloxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] 22-methyltetracosanoate (CID 156914724) is [(2R)-1-[[(2R)-3-[[(2R)-3-decanoyloxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] 22-methyltetracosanoate.

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

The canonical SMILES for [(2R)-1-[[(2R)-3-[[(2R)-3-decanoyloxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] 22-methyltetracosanoate is CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[[(2R)-3-[[(2R)-3-decanoyloxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] 22-methyltetracosanoate?

The InChIKey is GZOLXONCTCNHJL-OEJPMEMKSA-N. The full InChI is InChI=1S/C86H164O17P2/c1-6-10-13-16-19-21-23-25-27-28-29-30-31-35-39-42-46-50-55-60-65-70-84(89)97-76-82(103-86(91)72-67-62-57-52-48-44-40-36-33-32-34-38-41-45-49-54-58-63-68-79(5)9-4)78-101-105(94,95)99-74-80(87)73-98-104(92,93)100-77-81(75-96-83(88)69-64-59-53-18-15-12-8-3)102-85(90)71-66-61-56-51-47-43-37-26-24-22-20-17-14-11-7-2/h22,24,26,37,79-82,87H,6-21,23,25,27-36,38-78H2,1-5H3,(H,92,93)(H,94,95)/b24-22-,37-26-/t79?,80-,81+,82+/m0/s1.

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

[(2R)-1-[[(2R)-3-[[(2R)-3-decanoyloxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 1532.19 g/mol, XLogP of 25.93, 84 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2R)-3-[[(2R)-3-decanoyloxy-2-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-tetracosanoyloxypropan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 156914724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).