[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradeca-3,6,9,12-tetraenoyloxypropan-2-yl] tetradeca-3,6,9-trienoate

C33H52NO8P — CID 154573149

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradeca-3,6,9,12-tetraenoyloxypropan-2-yl] tetradeca-3,6,9-trienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradeca-3,6,9,12-tetraenoyloxypropan-2-yl] tetradeca-3,6,9-trienoate (PubChem CID 154573149) has the molecular formula C33H52NO8P and a molecular weight of 621.75 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradeca-3,6,9,12-tetraenoyloxypropan-2-yl] tetradeca-3,6,9-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradeca-3,6,9,12-tetraenoyloxypropan-2-yl] tetradeca-3,6,9-trienoate
• PubChem CID: 154573149
• Molecular Formula: C33H52NO8P
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.34
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradeca-3,6,9,12-tetraenoyloxypropan-2-yl] tetradeca-3,6,9-trienoate
• SMILES: CC=CCC=CCC=CCC=CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC=CCC=CCC=CCCCC
• InChI: InChI=1S/C33H52NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h3,5,9-12,15-18,21-24,31H,4,6-8,13-14,19-20,25-30,34H2,1-2H3,(H,37,38)/t31-/m1/s1
• InChIKey: YCVHDSFJTGKQRQ-WJOKGBTCSA-N
• XLogP: 7.37
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	7.37
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 [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradeca-3,6,9,12-tetraenoyloxypropan-2-yl] tetradeca-3,6,9-trienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradeca-3,6,9,12-tetraenoyloxypropan-2-yl] tetradeca-3,6,9-trienoate (CID 154573149) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradeca-3,6,9,12-tetraenoyloxypropan-2-yl] tetradeca-3,6,9-trienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradeca-3,6,9,12-tetraenoyloxypropan-2-yl] tetradeca-3,6,9-trienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradeca-3,6,9,12-tetraenoyloxypropan-2-yl] tetradeca-3,6,9-trienoate is CC=CCC=CCC=CCC=CCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC=CCC=CCC=CCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradeca-3,6,9,12-tetraenoyloxypropan-2-yl] tetradeca-3,6,9-trienoate?

The InChIKey is YCVHDSFJTGKQRQ-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H52NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-32(35)39-29-31(30-41-43(37,38)40-28-27-34)42-33(36)26-24-22-20-18-16-14-12-10-8-6-4-2/h3,5,9-12,15-18,21-24,31H,4,6-8,13-14,19-20,25-30,34H2,1-2H3,(H,37,38)/t31-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradeca-3,6,9,12-tetraenoyloxypropan-2-yl] tetradeca-3,6,9-trienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradeca-3,6,9,12-tetraenoyloxypropan-2-yl] tetradeca-3,6,9-trienoate has a molecular weight of 621.75 g/mol, XLogP of 7.37, 26 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradeca-3,6,9,12-tetraenoyloxypropan-2-yl] tetradeca-3,6,9-trienoate is sourced from PubChem (CID 154573149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).