[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate

C47H80NO8P — CID 164503309

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate (PubChem CID 164503309) has the molecular formula C47H80NO8P and a molecular weight of 818.13 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate
• PubChem CID: 164503309
• Molecular Formula: C47H80NO8P
• Molecular Weight: 818.13 g/mol
• Exact Mass: 817.56
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C47H80NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,25-26,28,30,45H,3-4,6,8-10,12,14-15,18,21,24,27,29,31-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,30-28-
• InChIKey: ZLUHFBZAUQUMOP-KFVDMRTBSA-N
• XLogP: 12.83
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 40
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.13
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	2
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-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate (CID 164503309) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

The InChIKey is ZLUHFBZAUQUMOP-KFVDMRTBSA-N. The full InChI is InChI=1S/C47H80NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,25-26,28,30,45H,3-4,6,8-10,12,14-15,18,21,24,27,29,31-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,30-28-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate has a molecular weight of 818.13 g/mol, XLogP of 12.83, 40 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-7,10,13,16,19,22,25-heptaenoate is sourced from PubChem (CID 164503309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).