[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadeca-9,12-dienoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate

C83H150O17P2 — CID 162801484

About [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadeca-9,12-dienoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadeca-9,12-dienoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate (PubChem CID 162801484) has the molecular formula C83H150O17P2 and a molecular weight of 1482.04 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadeca-9,12-dienoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadeca-9,12-dienoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate
• PubChem CID: 162801484
• Molecular Formula: C83H150O17P2
• Molecular Weight: 1482.04 g/mol
• Exact Mass: 1481.03
• IUPAC Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadeca-9,12-dienoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate
• SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC
• InChI: InChI=1S/C83H150O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h22,24,26-28,31,33-34,36-37,39,41,77-79,84H,5-21,23,25,29-30,32,35,38,40,42-76H2,1-4H3,(H,89,90)(H,91,92)/t77?,78-,79-/m1/s1
• InChIKey: AQSFNERDFJAYEP-FIDHOYNDSA-N
• XLogP: 24.01
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 78
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1482.04
LogP ≤ 5	24.01
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadeca-9,12-dienoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate?

The IUPAC name of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadeca-9,12-dienoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate (CID 162801484) is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadeca-9,12-dienoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadeca-9,12-dienoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate?

The canonical SMILES for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadeca-9,12-dienoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate is CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadeca-9,12-dienoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate?

The InChIKey is AQSFNERDFJAYEP-FIDHOYNDSA-N. The full InChI is InChI=1S/C83H150O17P2/c1-5-9-13-17-21-25-29-33-37-38-42-44-48-52-56-60-64-68-81(86)94-74-79(100-83(88)70-66-62-58-54-50-46-41-36-32-28-24-20-16-12-8-4)76-98-102(91,92)96-72-77(84)71-95-101(89,90)97-75-78(99-82(87)69-65-61-57-53-49-45-40-35-31-27-23-19-15-11-7-3)73-93-80(85)67-63-59-55-51-47-43-39-34-30-26-22-18-14-10-6-2/h22,24,26-28,31,33-34,36-37,39,41,77-79,84H,5-21,23,25,29-30,32,35,38,40,42-76H2,1-4H3,(H,89,90)(H,91,92)/t77?,78-,79-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadeca-9,12-dienoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate?

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadeca-9,12-dienoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate has a molecular weight of 1482.04 g/mol, XLogP of 24.01, 78 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadeca-9,12-dienoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] icos-11-enoate is sourced from PubChem (CID 162801484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).