[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate

C42H76NO8P — CID 134750848

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate (PubChem CID 134750848) has the molecular formula C42H76NO8P and a molecular weight of 754.04 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate
• PubChem CID: 134750848
• Molecular Formula: C42H76NO8P
• Molecular Weight: 754.04 g/mol
• Exact Mass: 753.53
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate
• SMILES: CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,40H,3-9,14-15,20-39,43H2,1-2H3,(H,46,47)/b12-10+,13-11+,18-16+,19-17+/t40-/m1/s1
• InChIKey: MUJFBNQSILGJAC-BBFDQDQOSA-N
• XLogP: 11.55
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.04
LogP ≤ 5	11.55
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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate (CID 134750848) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate is CCCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C/C/C=C/CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate?

The InChIKey is MUJFBNQSILGJAC-BBFDQDQOSA-N. The full InChI is InChI=1S/C42H76NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43)51-42(45)35-33-31-29-27-25-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,40H,3-9,14-15,20-39,43H2,1-2H3,(H,46,47)/b12-10+,13-11+,18-16+,19-17+/t40-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate has a molecular weight of 754.04 g/mol, XLogP of 11.55, 38 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,12E)-heptadeca-9,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate is sourced from PubChem (CID 134750848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).