[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] tricosanoate

C53H99O9P — CID 165213056

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] tricosanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] tricosanoate (PubChem CID 165213056) has the molecular formula C53H99O9P and a molecular weight of 911.34 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] tricosanoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] tricosanoate
• PubChem CID: 165213056
• Molecular Formula: C53H99O9P
• Molecular Weight: 911.34 g/mol
• Exact Mass: 910.70
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] tricosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H99O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-59-49-52(50-61-63(57,58)60-48-51(55)47-54)62-53(56)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,51-52,54-55H,3-4,6,8-10,12,14-16,18,20-22,24,26-50H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,25-23-
• InChIKey: FYWWGGKURYCMOI-PEDPXMNESA-N
• XLogP: 15.32
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 50
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.34
LogP ≤ 5	15.32
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-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] tricosanoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] tricosanoate (CID 165213056) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] tricosanoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] tricosanoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] tricosanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] tricosanoate?

The InChIKey is FYWWGGKURYCMOI-PEDPXMNESA-N. The full InChI is InChI=1S/C53H99O9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-44-46-59-49-52(50-61-63(57,58)60-48-51(55)47-54)62-53(56)45-43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,51-52,54-55H,3-4,6,8-10,12,14-16,18,20-22,24,26-50H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,25-23-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] tricosanoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] tricosanoate has a molecular weight of 911.34 g/mol, XLogP of 15.32, 50 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-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] tricosanoate is sourced from PubChem (CID 165213056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).