[1-hydroxy-3-[hydroxy-[2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate

C64H123O11P — CID 138292411

About [1-hydroxy-3-[hydroxy-[2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate

[1-hydroxy-3-[hydroxy-[2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate (PubChem CID 138292411) has the molecular formula C64H123O11P and a molecular weight of 1099.65 g/mol. Its IUPAC name is [1-hydroxy-3-[hydroxy-[2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [1-hydroxy-3-[hydroxy-[2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate
• PubChem CID: 138292411
• Molecular Formula: C64H123O11P
• Molecular Weight: 1099.65 g/mol
• Exact Mass: 1098.88
• IUPAC Name: [1-hydroxy-3-[hydroxy-[2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H123O11P/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-63(67)74-60(56-65)58-72-76(69,70)73-59-61(57-71-62(66)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)75-64(68)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h27,32,60-61,65H,4-26,28-31,33-59H2,1-3H3,(H,69,70)/b32-27-
• InChIKey: WVXADPDKOPBYHQ-MXNGAVTRSA-N
• XLogP: 19.60
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 62
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.65
LogP ≤ 5	19.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 [1-hydroxy-3-[hydroxy-[2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate?

The IUPAC name of [1-hydroxy-3-[hydroxy-[2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate (CID 138292411) is [1-hydroxy-3-[hydroxy-[2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate.

What is the SMILES notation for [1-hydroxy-3-[hydroxy-[2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate?

The canonical SMILES for [1-hydroxy-3-[hydroxy-[2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-hydroxy-3-[hydroxy-[2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate?

The InChIKey is WVXADPDKOPBYHQ-MXNGAVTRSA-N. The full InChI is InChI=1S/C64H123O11P/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-48-51-54-63(67)74-60(56-65)58-72-76(69,70)73-59-61(57-71-62(66)53-50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)75-64(68)55-52-49-46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2/h27,32,60-61,65H,4-26,28-31,33-59H2,1-3H3,(H,69,70)/b32-27-.

What are the key properties of [1-hydroxy-3-[hydroxy-[2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate?

[1-hydroxy-3-[hydroxy-[2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate has a molecular weight of 1099.65 g/mol, XLogP of 19.60, 62 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-3-[hydroxy-[2-icosanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate is sourced from PubChem (CID 138292411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).