[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

C45H74NO10P — CID 156965619

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 156965619) has the molecular formula C45H74NO10P and a molecular weight of 820.06 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• PubChem CID: 156965619
• Molecular Formula: C45H74NO10P
• Molecular Weight: 820.06 g/mol
• Exact Mass: 819.51
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H74NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-45(50)56-41(38-55-57(51,52)54-36-35-46)37-53-44(49)29-25-22-21-24-27-39-31-34-43(48)42(39)33-32-40(47)28-23-6-4-2/h9-10,12-13,15-16,21,24,31-34,39-42,47H,3-8,11,14,17-20,22-23,25-30,35-38,46H2,1-2H3,(H,51,52)/b10-9-,13-12-,16-15-,24-21-,33-32+/t39-,40-,41+,42+/m0/s1
• InChIKey: FFHLCEXZFVANEI-BPANZVSISA-N
• XLogP: 9.89
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 36
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.06
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 156965619) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

The InChIKey is FFHLCEXZFVANEI-BPANZVSISA-N. The full InChI is InChI=1S/C45H74NO10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-45(50)56-41(38-55-57(51,52)54-36-35-46)37-53-44(49)29-25-22-21-24-27-39-31-34-43(48)42(39)33-32-40(47)28-23-6-4-2/h9-10,12-13,15-16,21,24,31-34,39-42,47H,3-8,11,14,17-20,22-23,25-30,35-38,46H2,1-2H3,(H,51,52)/b10-9-,13-12-,16-15-,24-21-,33-32+/t39-,40-,41+,42+/m0/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate has a molecular weight of 820.06 g/mol, XLogP of 9.89, 36 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-7-[(1S,5R)-5-[(E,3S)-3-hydroxyoct-1-enyl]-4-oxocyclopent-2-en-1-yl]hept-5-enoyl]oxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 156965619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).