[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate

C37H60NO8P — CID 134717911

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate (PubChem CID 134717911) has the molecular formula C37H60NO8P and a molecular weight of 677.86 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate
• PubChem CID: 134717911
• Molecular Formula: C37H60NO8P
• Molecular Weight: 677.86 g/mol
• Exact Mass: 677.41
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/C=C/C=C/CC
• InChI: InChI=1S/C37H60NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-17,19,35H,3-4,18,20-34,38H2,1-2H3,(H,41,42)/b7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+
• InChIKey: AFAZWEWDHUEKTA-VDFZJUKXSA-N
• XLogP: 8.93
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.86
LogP ≤ 5	8.93
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate (CID 134717911) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/C=C/C=C/CC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?

The InChIKey is AFAZWEWDHUEKTA-VDFZJUKXSA-N. The full InChI is InChI=1S/C37H60NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-17,19,35H,3-4,18,20-34,38H2,1-2H3,(H,41,42)/b7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate has a molecular weight of 677.86 g/mol, XLogP of 8.93, 30 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-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropan-2-yl] (9E,11E,13E)-hexadeca-9,11,13-trienoate is sourced from PubChem (CID 134717911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).