[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate

C85H162O17P2 — CID 118702723

About [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate

[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate (PubChem CID 118702723) has the molecular formula C85H162O17P2 and a molecular weight of 1518.16 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate
• PubChem CID: 118702723
• Molecular Formula: C85H162O17P2
• Molecular Weight: 1518.16 g/mol
• Exact Mass: 1517.13
• IUPAC Name: [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C85H162O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-45-49-53-57-61-65-69-82(87)95-75-80(101-84(89)71-67-63-59-55-51-47-41-35-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(102-85(90)72-68-64-60-56-52-48-42-36-32-28-24-20-16-12-8-4)76-96-83(88)70-66-62-58-54-50-46-44-40-38-34-30-26-22-18-14-10-6-2/h23,27,35,41,79-81,86H,5-22,24-26,28-34,36-40,42-78H2,1-4H3,(H,91,92)(H,93,94)/b27-23-,41-35-/t79-,80+,81+/m0/s1
• InChIKey: WSUMLEXDKBVJOB-QMYLPVAPSA-N
• XLogP: 25.68
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 84
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1518.16
LogP ≤ 5	25.68
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-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate (CID 118702723) is [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate?

The InChIKey is WSUMLEXDKBVJOB-QMYLPVAPSA-N. The full InChI is InChI=1S/C85H162O17P2/c1-5-9-13-17-21-25-29-33-37-39-43-45-49-53-57-61-65-69-82(87)95-75-80(101-84(89)71-67-63-59-55-51-47-41-35-31-27-23-19-15-11-7-3)77-99-103(91,92)97-73-79(86)74-98-104(93,94)100-78-81(102-85(90)72-68-64-60-56-52-48-42-36-32-28-24-20-16-12-8-4)76-96-83(88)70-66-62-58-54-50-46-44-40-38-34-30-26-22-18-14-10-6-2/h23,27,35,41,79-81,86H,5-22,24-26,28-34,36-40,42-78H2,1-4H3,(H,91,92)(H,93,94)/b27-23-,41-35-/t79-,80+,81+/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate?

[(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate has a molecular weight of 1518.16 g/mol, XLogP of 25.68, 84 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-3-icosanoyloxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] icosanoate is sourced from PubChem (CID 118702723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).