[1-[hydroxy(methoxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate

C53H101O8P — CID 138300494

About [1-[hydroxy(methoxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate

[1-[hydroxy(methoxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 138300494) has the molecular formula C53H101O8P and a molecular weight of 897.36 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

• Compound Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
• PubChem CID: 138300494
• Molecular Formula: C53H101O8P
• Molecular Weight: 897.36 g/mol
• Exact Mass: 896.72
• IUPAC Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C53H101O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-48-53(55)61-51(50-60-62(56,57)58-3)49-59-52(54)47-45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-5-2/h16,18,22,24,51H,4-15,17,19-21,23,25-50H2,1-3H3,(H,56,57)/b18-16-,24-22-
• InChIKey: XUODXIVMZAQYRY-MYSACRKYSA-N
• XLogP: 17.35
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.36
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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(methoxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate (CID 138300494) is [1-[hydroxy(methoxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate.

What is the SMILES notation for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The canonical SMILES for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The InChIKey is XUODXIVMZAQYRY-MYSACRKYSA-N. The full InChI is InChI=1S/C53H101O8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-27-28-30-32-34-36-38-40-42-44-46-48-53(55)61-51(50-60-62(56,57)58-3)49-59-52(54)47-45-43-41-39-37-35-33-31-29-25-23-21-19-17-15-13-11-9-7-5-2/h16,18,22,24,51H,4-15,17,19-21,23,25-50H2,1-3H3,(H,56,57)/b18-16-,24-22-.

What are the key properties of [1-[hydroxy(methoxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

[1-[hydroxy(methoxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate has a molecular weight of 897.36 g/mol, XLogP of 17.35, 50 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy(methoxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 138300494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).