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

C74H140O17P2 — CID 156915743

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

[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate (PubChem CID 156915743) has the molecular formula C74H140O17P2 and a molecular weight of 1363.86 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-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)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate
• PubChem CID: 156915743
• Molecular Formula: C74H140O17P2
• Molecular Weight: 1363.86 g/mol
• Exact Mass: 1362.96
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-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)CCCCCCCCCC)OC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C74H140O17P2/c1-6-10-13-16-19-22-23-24-29-33-36-39-44-48-53-58-72(77)85-64-70(91-74(79)60-55-50-45-40-37-34-31-28-26-25-27-30-32-35-38-41-46-51-56-67(5)9-4)66-89-93(82,83)87-62-68(75)61-86-92(80,81)88-65-69(90-73(78)59-54-49-43-21-18-15-12-8-3)63-84-71(76)57-52-47-42-20-17-14-11-7-2/h22-24,29,67-70,75H,6-21,25-28,30-66H2,1-5H3,(H,80,81)(H,82,83)/b23-22-,29-24-/t67?,68-,69+,70+/m0/s1
• InChIKey: RGHVGOFLGDAWLQ-VFGWOSSOSA-N
• XLogP: 21.25
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 72
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1363.86
LogP ≤ 5	21.25
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)-2,3-di(undecanoyloxy)propoxy]-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)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate (CID 156915743) is [(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-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)-2,3-di(undecanoyloxy)propoxy]-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)-2,3-di(undecanoyloxy)propoxy]-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)CCCCCCCCCC)OC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC.

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

The InChIKey is RGHVGOFLGDAWLQ-VFGWOSSOSA-N. The full InChI is InChI=1S/C74H140O17P2/c1-6-10-13-16-19-22-23-24-29-33-36-39-44-48-53-58-72(77)85-64-70(91-74(79)60-55-50-45-40-37-34-31-28-26-25-27-30-32-35-38-41-46-51-56-67(5)9-4)66-89-93(82,83)87-62-68(75)61-86-92(80,81)88-65-69(90-73(78)59-54-49-43-21-18-15-12-8-3)63-84-71(76)57-52-47-42-20-17-14-11-7-2/h22-24,29,67-70,75H,6-21,25-28,30-66H2,1-5H3,(H,80,81)(H,82,83)/b23-22-,29-24-/t67?,68-,69+,70+/m0/s1.

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

[(2R)-1-[[(2S)-3-[[(2R)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate has a molecular weight of 1363.86 g/mol, XLogP of 21.25, 72 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)-2,3-di(undecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 22-methyltetracosanoate is sourced from PubChem (CID 156915743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).