[1-hydroxy-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate

C60H115O11P — CID 138231599

About [1-hydroxy-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate

[1-hydroxy-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate (PubChem CID 138231599) has the molecular formula C60H115O11P and a molecular weight of 1043.54 g/mol. Its IUPAC name is [1-hydroxy-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [1-hydroxy-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate
• PubChem CID: 138231599
• Molecular Formula: C60H115O11P
• Molecular Weight: 1043.54 g/mol
• Exact Mass: 1042.82
• IUPAC Name: [1-hydroxy-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H115O11P/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-59(63)70-56(52-61)54-68-72(65,66)69-55-57(53-67-58(62)49-46-43-40-37-34-21-18-15-12-9-6-3)71-60(64)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h25,27,56-57,61H,4-24,26,28-55H2,1-3H3,(H,65,66)/b27-25-
• InChIKey: OVRUYPZJCBNHJE-RFBIWTDZSA-N
• XLogP: 18.04
• TPSA: 154.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 58
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1043.54
LogP ≤ 5	18.04
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-[(Z)-icos-11-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate?

The IUPAC name of [1-hydroxy-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate (CID 138231599) is [1-hydroxy-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate.

What is the SMILES notation for [1-hydroxy-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate?

The canonical SMILES for [1-hydroxy-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-hydroxy-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate?

The InChIKey is OVRUYPZJCBNHJE-RFBIWTDZSA-N. The full InChI is InChI=1S/C60H115O11P/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-59(63)70-56(52-61)54-68-72(65,66)69-55-57(53-67-58(62)49-46-43-40-37-34-21-18-15-12-9-6-3)71-60(64)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h25,27,56-57,61H,4-24,26,28-55H2,1-3H3,(H,65,66)/b27-25-.

What are the key properties of [1-hydroxy-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate?

[1-hydroxy-3-[hydroxy-[2-[(Z)-icos-11-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate has a molecular weight of 1043.54 g/mol, XLogP of 18.04, 58 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-[(Z)-icos-11-enoyl]oxy-3-tetradecanoyloxypropoxy]phosphoryl]oxypropan-2-yl] icosanoate is sourced from PubChem (CID 138231599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).