[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate

C50H93O8P — CID 138296666

About [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate

[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 138296666) has the molecular formula C50H93O8P and a molecular weight of 853.26 g/mol. Its IUPAC name is [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

• Compound Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
• PubChem CID: 138296666
• Molecular Formula: C50H93O8P
• Molecular Weight: 853.26 g/mol
• Exact Mass: 852.66
• IUPAC Name: [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC
• InChI: InChI=1S/C50H93O8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-50(52)58-48(47-57-59(53,54)55-3)46-56-49(51)44-42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-5-2/h16,18-19,21-23,48H,4-15,17,20,24-47H2,1-3H3,(H,53,54)/b18-16-,21-19-,23-22-
• InChIKey: XIYLGTUMAUQPGJ-FRABNCMBSA-N
• XLogP: 15.96
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.26
LogP ≤ 5	15.96
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-[(Z)-icos-11-enoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The IUPAC name of [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate (CID 138296666) is [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate.

What is the SMILES notation for [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The canonical SMILES for [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC.

What is the InChIKey of [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The InChIKey is XIYLGTUMAUQPGJ-FRABNCMBSA-N. The full InChI is InChI=1S/C50H93O8P/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-31-33-35-37-39-41-43-45-50(52)58-48(47-57-59(53,54)55-3)46-56-49(51)44-42-40-38-36-34-32-30-28-21-19-17-15-13-11-9-7-5-2/h16,18-19,21-23,48H,4-15,17,20,24-47H2,1-3H3,(H,53,54)/b18-16-,21-19-,23-22-.

What are the key properties of [1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

[1-[hydroxy(methoxy)phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate has a molecular weight of 853.26 g/mol, XLogP of 15.96, 46 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-[(Z)-icos-11-enoyl]oxypropan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 138296666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).