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

C30H54NO7P — CID 138236561

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

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] heptanoate (PubChem CID 138236561) has the molecular formula C30H54NO7P and a molecular weight of 571.74 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] heptanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] heptanoate
• PubChem CID: 138236561
• Molecular Formula: C30H54NO7P
• Molecular Weight: 571.74 g/mol
• Exact Mass: 571.36
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] heptanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCC
• InChI: InChI=1S/C30H54NO7P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-25-35-27-29(28-37-39(33,34)36-26-24-31)38-30(32)23-21-8-6-4-2/h5,7,10-11,13-14,16-17,29H,3-4,6,8-9,12,15,18-28,31H2,1-2H3,(H,33,34)/b7-5-,11-10-,14-13-,17-16-
• InChIKey: PLEKMHVDPWJOIS-ZRENGBSJSA-N
• XLogP: 7.34
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 27
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.74
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] heptanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] heptanoate (CID 138236561) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] heptanoate.

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

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

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

The InChIKey is PLEKMHVDPWJOIS-ZRENGBSJSA-N. The full InChI is InChI=1S/C30H54NO7P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-25-35-27-29(28-37-39(33,34)36-26-24-31)38-30(32)23-21-8-6-4-2/h5,7,10-11,13-14,16-17,29H,3-4,6,8-9,12,15,18-28,31H2,1-2H3,(H,33,34)/b7-5-,11-10-,14-13-,17-16-.

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

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] heptanoate has a molecular weight of 571.74 g/mol, XLogP of 7.34, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoxy]propan-2-yl] heptanoate is sourced from PubChem (CID 138236561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).