[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate

C74H140O17P2 — CID 156919119

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate (PubChem CID 156919119) has the molecular formula C74H140O17P2 and a molecular weight of 1363.86 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate
• PubChem CID: 156919119
• Molecular Formula: C74H140O17P2
• Molecular Weight: 1363.86 g/mol
• Exact Mass: 1362.96
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate
• 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)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C74H140O17P2/c1-6-10-13-16-19-22-24-26-27-31-35-38-43-48-53-58-72(77)85-64-70(91-74(79)60-55-50-45-40-36-32-29-28-30-33-37-41-46-51-56-67(5)9-4)66-89-93(82,83)87-62-68(75)61-86-92(80,81)88-65-69(63-84-71(76)57-52-47-42-21-18-15-12-8-3)90-73(78)59-54-49-44-39-34-25-23-20-17-14-11-7-2/h22,24,26-27,67-70,75H,6-21,23,25,28-66H2,1-5H3,(H,80,81)(H,82,83)/b24-22-,27-26-/t67?,68-,69+,70+/m0/s1
• InChIKey: XMQDXCCPAZFBFN-XZUWXMOMSA-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-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate (CID 156919119) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate 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)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate?

The InChIKey is XMQDXCCPAZFBFN-XZUWXMOMSA-N. The full InChI is InChI=1S/C74H140O17P2/c1-6-10-13-16-19-22-24-26-27-31-35-38-43-48-53-58-72(77)85-64-70(91-74(79)60-55-50-45-40-36-32-29-28-30-33-37-41-46-51-56-67(5)9-4)66-89-93(82,83)87-62-68(75)61-86-92(80,81)88-65-69(63-84-71(76)57-52-47-42-21-18-15-12-8-3)90-73(78)59-54-49-44-39-34-25-23-20-17-14-11-7-2/h22,24,26-27,67-70,75H,6-21,23,25,28-66H2,1-5H3,(H,80,81)(H,82,83)/b24-22-,27-26-/t67?,68-,69+,70+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate 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-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] 18-methylicosanoate is sourced from PubChem (CID 156919119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).