[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] tricosanoate

C47H87O9P — CID 165237876

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] tricosanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] tricosanoate (PubChem CID 165237876) has the molecular formula C47H87O9P and a molecular weight of 827.18 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] tricosanoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] tricosanoate
• PubChem CID: 165237876
• Molecular Formula: C47H87O9P
• Molecular Weight: 827.18 g/mol
• Exact Mass: 826.61
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] tricosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H87O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-47(50)56-46(44-55-57(51,52)54-42-45(49)41-48)43-53-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,30,45-46,48-49H,3-5,7,9-11,13,15-17,19,21-27,29,31-44H2,1-2H3,(H,51,52)/b8-6-,14-12-,20-18-,30-28-
• InChIKey: JTELBQYXNZMDNP-MDCRNQJGSA-N
• XLogP: 12.98
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.18
LogP ≤ 5	12.98
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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] tricosanoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] tricosanoate (CID 165237876) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] tricosanoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] tricosanoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] tricosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] tricosanoate?

The InChIKey is JTELBQYXNZMDNP-MDCRNQJGSA-N. The full InChI is InChI=1S/C47H87O9P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-47(50)56-46(44-55-57(51,52)54-42-45(49)41-48)43-53-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,28,30,45-46,48-49H,3-5,7,9-11,13,15-17,19,21-27,29,31-44H2,1-2H3,(H,51,52)/b8-6-,14-12-,20-18-,30-28-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] tricosanoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] tricosanoate has a molecular weight of 827.18 g/mol, XLogP of 12.98, 44 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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] tricosanoate is sourced from PubChem (CID 165237876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).