[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate

C74H140O17P2 — CID 156932913

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate (PubChem CID 156932913) has the molecular formula C74H140O17P2 and a molecular weight of 1363.86 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate
• PubChem CID: 156932913
• Molecular Formula: C74H140O17P2
• Molecular Weight: 1363.86 g/mol
• Exact Mass: 1362.96
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate
• 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)CCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H140O17P2/c1-6-10-13-16-19-22-25-27-29-30-31-33-35-37-40-43-49-54-59-73(78)90-69(63-84-72(77)58-53-48-42-39-36-34-32-28-26-23-20-17-14-11-7-2)65-88-92(80,81)86-61-68(75)62-87-93(82,83)89-66-70(91-74(79)60-55-50-45-44-46-51-56-67(5)9-4)64-85-71(76)57-52-47-41-38-24-21-18-15-12-8-3/h23,26,28,32,67-70,75H,6-22,24-25,27,29-31,33-66H2,1-5H3,(H,80,81)(H,82,83)/b26-23-,32-28-/t67?,68-,69-,70-/m1/s1
• InChIKey: PZMIZYROZWGRRU-RPYMHEHUSA-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-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate (CID 156932913) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate 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)CCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate?

The InChIKey is PZMIZYROZWGRRU-RPYMHEHUSA-N. The full InChI is InChI=1S/C74H140O17P2/c1-6-10-13-16-19-22-25-27-29-30-31-33-35-37-40-43-49-54-59-73(78)90-69(63-84-72(77)58-53-48-42-39-36-34-32-28-26-23-20-17-14-11-7-2)65-88-92(80,81)86-61-68(75)62-87-93(82,83)89-66-70(91-74(79)60-55-50-45-44-46-51-56-67(5)9-4)64-85-71(76)57-52-47-41-38-24-21-18-15-12-8-3/h23,26,28,32,67-70,75H,6-22,24-25,27,29-31,33-66H2,1-5H3,(H,80,81)(H,82,83)/b26-23-,32-28-/t67?,68-,69-,70-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate 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-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(10-methyldodecanoyloxy)-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropan-2-yl] henicosanoate is sourced from PubChem (CID 156932913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).