[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-4-enoyl]oxypropan-2-yl] (4Z,7Z)-octadeca-4,7-dienoate

C40H74NO8P — CID 134754031

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-4-enoyl]oxypropan-2-yl] (4Z,7Z)-octadeca-4,7-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-4-enoyl]oxypropan-2-yl] (4Z,7Z)-octadeca-4,7-dienoate (PubChem CID 134754031) has the molecular formula C40H74NO8P and a molecular weight of 728.00 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-4-enoyl]oxypropan-2-yl] (4Z,7Z)-octadeca-4,7-dienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-4-enoyl]oxypropan-2-yl] (4Z,7Z)-octadeca-4,7-dienoate
• PubChem CID: 134754031
• Molecular Formula: C40H74NO8P
• Molecular Weight: 728.00 g/mol
• Exact Mass: 727.52
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-4-enoyl]oxypropan-2-yl] (4Z,7Z)-octadeca-4,7-dienoate
• SMILES: CCCCCCCCCC/C=C\C/C=C\CCC(=O)OC(COC(=O)CC/C=C\CCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,26-29,38H,3-20,22,24-25,30-37,41H2,1-2H3,(H,44,45)/b23-21-,28-26-,29-27-
• InChIKey: NXIAGSLBMLOYBM-ONGBHLIUSA-N
• XLogP: 10.99
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.00
LogP ≤ 5	10.99
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-[(Z)-heptadec-4-enoyl]oxypropan-2-yl] (4Z,7Z)-octadeca-4,7-dienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-4-enoyl]oxypropan-2-yl] (4Z,7Z)-octadeca-4,7-dienoate (CID 134754031) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-4-enoyl]oxypropan-2-yl] (4Z,7Z)-octadeca-4,7-dienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-4-enoyl]oxypropan-2-yl] (4Z,7Z)-octadeca-4,7-dienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-4-enoyl]oxypropan-2-yl] (4Z,7Z)-octadeca-4,7-dienoate is CCCCCCCCCC/C=C\C/C=C\CCC(=O)OC(COC(=O)CC/C=C\CCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-4-enoyl]oxypropan-2-yl] (4Z,7Z)-octadeca-4,7-dienoate?

The InChIKey is NXIAGSLBMLOYBM-ONGBHLIUSA-N. The full InChI is InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41)36-46-39(42)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,26-29,38H,3-20,22,24-25,30-37,41H2,1-2H3,(H,44,45)/b23-21-,28-26-,29-27-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-4-enoyl]oxypropan-2-yl] (4Z,7Z)-octadeca-4,7-dienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-heptadec-4-enoyl]oxypropan-2-yl] (4Z,7Z)-octadeca-4,7-dienoate has a molecular weight of 728.00 g/mol, XLogP of 10.99, 37 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-[(Z)-heptadec-4-enoyl]oxypropan-2-yl] (4Z,7Z)-octadeca-4,7-dienoate is sourced from PubChem (CID 134754031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).