[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadec-9-enoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate

C85H146O17P2 — CID 162801898

About [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadec-9-enoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadec-9-enoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 162801898) has the molecular formula C85H146O17P2 and a molecular weight of 1502.03 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadec-9-enoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadec-9-enoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 162801898
• Molecular Formula: C85H146O17P2
• Molecular Weight: 1502.03 g/mol
• Exact Mass: 1501.00
• IUPAC Name: [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadec-9-enoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC
• InChI: InChI=1S/C85H146O17P2/c1-5-9-13-17-21-25-29-33-37-38-39-40-44-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-43-36-32-28-24-20-16-12-8-4)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-35-31-27-23-19-15-11-7-3)75-95-82(87)69-65-61-57-53-49-45-41-34-30-26-22-18-14-10-6-2/h9,13,21,24-25,27-28,31,33-34,36-37,39-41,43,46,50,58,62,79-81,86H,5-8,10-12,14-20,22-23,26,29-30,32,35,38,42,44-45,47-49,51-57,59-61,63-78H2,1-4H3,(H,91,92)(H,93,94)/t79?,80-,81-/m1/s1
• InChIKey: DEEJVCMKPXUCIZ-NYTMHASESA-N
• XLogP: 23.89
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 76
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1502.03
LogP ≤ 5	23.89
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-octadec-9-enoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadec-9-enoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate (CID 162801898) is [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadec-9-enoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadec-9-enoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadec-9-enoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadec-9-enoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is DEEJVCMKPXUCIZ-NYTMHASESA-N. The full InChI is InChI=1S/C85H146O17P2/c1-5-9-13-17-21-25-29-33-37-38-39-40-44-46-50-54-58-62-66-70-83(88)96-76-81(102-85(90)72-68-64-60-56-52-48-43-36-32-28-24-20-16-12-8-4)78-100-104(93,94)98-74-79(86)73-97-103(91,92)99-77-80(101-84(89)71-67-63-59-55-51-47-42-35-31-27-23-19-15-11-7-3)75-95-82(87)69-65-61-57-53-49-45-41-34-30-26-22-18-14-10-6-2/h9,13,21,24-25,27-28,31,33-34,36-37,39-41,43,46,50,58,62,79-81,86H,5-8,10-12,14-20,22-23,26,29-30,32,35,38,42,44-45,47-49,51-57,59-61,63-78H2,1-4H3,(H,91,92)(H,93,94)/t79?,80-,81-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadec-9-enoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate?

[(2R)-3-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-3-octadec-9-enoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 1502.03 g/mol, XLogP of 23.89, 76 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-octadec-9-enoyloxy-2-octadec-11-enoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadeca-9,12-dienoyloxypropyl] docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 162801898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).