[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate

C43H78NO8P — CID 134767394

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate (PubChem CID 134767394) has the molecular formula C43H78NO8P and a molecular weight of 768.07 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate
• PubChem CID: 134767394
• Molecular Formula: C43H78NO8P
• Molecular Weight: 768.07 g/mol
• Exact Mass: 767.55
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/C=C/CCCCCC
• InChI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-19,21,41H,3-10,12,15,20,22-40,44H2,1-2H3,(H,47,48)/b13-11+,16-14+,19-17+,21-18+/t41-/m1/s1
• InChIKey: SOKVQIMDOZBNTD-XBCLBYISSA-N
• XLogP: 11.94
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.07
LogP ≤ 5	11.94
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate (CID 134767394) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate is CCCCC/C=C/C/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C/C=C/CCCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate?

The InChIKey is SOKVQIMDOZBNTD-XBCLBYISSA-N. The full InChI is InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h11,13-14,16-19,21,41H,3-10,12,15,20,22-40,44H2,1-2H3,(H,47,48)/b13-11+,16-14+,19-17+,21-18+/t41-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate has a molecular weight of 768.07 g/mol, XLogP of 11.94, 39 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,11E)-octadeca-9,11-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate is sourced from PubChem (CID 134767394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).