[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] undecanoate

C43H75O9P — CID 165195080

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] undecanoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] undecanoate (PubChem CID 165195080) has the molecular formula C43H75O9P and a molecular weight of 767.04 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] undecanoate.

Molecular Properties

• Compound Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] undecanoate
• PubChem CID: 165195080
• Molecular Formula: C43H75O9P
• Molecular Weight: 767.04 g/mol
• Exact Mass: 766.51
• IUPAC Name: [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] undecanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCC
• InChI: InChI=1S/C43H75O9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-49-39-42(40-51-53(47,48)50-38-41(45)37-44)52-43(46)35-33-31-29-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,24-25,41-42,44-45H,3-4,6,8-10,12,14,17,20,23,26-40H2,1-2H3,(H,47,48)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-
• InChIKey: CFMCTGVXZLYUQI-GALCBNSZSA-N
• XLogP: 10.97
• TPSA: 131.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.04
LogP ≤ 5	10.97
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-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] undecanoate?

The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] undecanoate (CID 165195080) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] undecanoate.

What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] undecanoate?

The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] undecanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCC.

What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] undecanoate?

The InChIKey is CFMCTGVXZLYUQI-GALCBNSZSA-N. The full InChI is InChI=1S/C43H75O9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-49-39-42(40-51-53(47,48)50-38-41(45)37-44)52-43(46)35-33-31-29-12-10-8-6-4-2/h5,7,11,13,15-16,18-19,21-22,24-25,41-42,44-45H,3-4,6,8-10,12,14,17,20,23,26-40H2,1-2H3,(H,47,48)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-.

What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] undecanoate?

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] undecanoate has a molecular weight of 767.04 g/mol, XLogP of 10.97, 38 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-[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoxy]propan-2-yl] undecanoate is sourced from PubChem (CID 165195080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).