[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] heptanoate

C34H62NO7P — CID 138291861

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] heptanoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] heptanoate (PubChem CID 138291861) has the molecular formula C34H62NO7P and a molecular weight of 627.84 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] heptanoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] heptanoate
• PubChem CID: 138291861
• Molecular Formula: C34H62NO7P
• Molecular Weight: 627.84 g/mol
• Exact Mass: 627.43
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] heptanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCC
• InChI: InChI=1S/C34H62NO7P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29-39-31-33(32-41-43(37,38)40-30-28-35)42-34(36)27-25-8-6-4-2/h5,7,10-11,13-14,16-17,33H,3-4,6,8-9,12,15,18-32,35H2,1-2H3,(H,37,38)/b7-5-,11-10-,14-13-,17-16-
• InChIKey: WTYSSMVZEZAWEQ-ZRENGBSJSA-N
• XLogP: 8.90
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 31
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.84
LogP ≤ 5	8.90
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-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] heptanoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] heptanoate (CID 138291861) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] heptanoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] heptanoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] heptanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] heptanoate?

The InChIKey is WTYSSMVZEZAWEQ-ZRENGBSJSA-N. The full InChI is InChI=1S/C34H62NO7P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-29-39-31-33(32-41-43(37,38)40-30-28-35)42-34(36)27-25-8-6-4-2/h5,7,10-11,13-14,16-17,33H,3-4,6,8-9,12,15,18-32,35H2,1-2H3,(H,37,38)/b7-5-,11-10-,14-13-,17-16-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] heptanoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] heptanoate has a molecular weight of 627.84 g/mol, XLogP of 8.90, 31 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-[(10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoxy]propan-2-yl] heptanoate is sourced from PubChem (CID 138291861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).