[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-nonadec-9-enoate

C45H83O9P — CID 165311010

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-nonadec-9-enoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-nonadec-9-enoate (PubChem CID 165311010) has the molecular formula C45H83O9P and a molecular weight of 799.12 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-nonadec-9-enoate
• PubChem CID: 165311010
• Molecular Formula: C45H83O9P
• Molecular Weight: 799.12 g/mol
• Exact Mass: 798.58
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-nonadec-9-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C45H83O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-51-41-44(42-53-55(49,50)52-40-43(47)39-46)54-45(48)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,23,43-44,46-47H,3-4,6,8-10,12,14-16,18,21-22,24-42H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,23-20-
• InChIKey: VRFAPKGTSYXGOC-ZNYGDDNASA-N
• XLogP: 12.20
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.12
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-nonadec-9-enoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-nonadec-9-enoate (CID 165311010) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-nonadec-9-enoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-nonadec-9-enoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-nonadec-9-enoate?

The InChIKey is VRFAPKGTSYXGOC-ZNYGDDNASA-N. The full InChI is InChI=1S/C45H83O9P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-51-41-44(42-53-55(49,50)52-40-43(47)39-46)54-45(48)37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,23,43-44,46-47H,3-4,6,8-10,12,14-16,18,21-22,24-42H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,23-20-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-nonadec-9-enoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-nonadec-9-enoate has a molecular weight of 799.12 g/mol, XLogP of 12.20, 42 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoxy]propan-2-yl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 165311010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).