[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate

C43H76NO8P — CID 134774222

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate (PubChem CID 134774222) has the molecular formula C43H76NO8P and a molecular weight of 766.05 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate
• PubChem CID: 134774222
• Molecular Formula: C43H76NO8P
• Molecular Weight: 766.05 g/mol
• Exact Mass: 765.53
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,29,31,33,35,41H,3-10,12,14-16,18,20-21,23,25-28,30,32,34,36-40,44H2,1-2H3,(H,47,48)/b13-11+,19-17+,24-22+,31-29+,35-33+/t41-/m1/s1
• InChIKey: VSXDJWQQFDBHMT-HARZUPLJSA-N
• XLogP: 11.72
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.05
LogP ≤ 5	11.72
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': 'Michael_acceptor_1', '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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate (CID 134774222) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate is CCCCC/C=C/C/C=C/C/C=C/CCCCCCC(=O)O[C@H](COC(=O)/C=C/C=C/CCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate?

The InChIKey is VSXDJWQQFDBHMT-HARZUPLJSA-N. The full InChI is InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,29,31,33,35,41H,3-10,12,14-16,18,20-21,23,25-28,30,32,34,36-40,44H2,1-2H3,(H,47,48)/b13-11+,19-17+,24-22+,31-29+,35-33+/t41-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate has a molecular weight of 766.05 g/mol, XLogP of 11.72, 38 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-[(2E,4E)-octadeca-2,4-dienoyl]oxypropan-2-yl] (8E,11E,14E)-icosa-8,11,14-trienoate is sourced from PubChem (CID 134774222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).