[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate

C45H80NO11P — CID 156965472

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 156965472) has the molecular formula C45H80NO11P and a molecular weight of 842.10 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 156965472
• Molecular Formula: C45H80NO11P
• Molecular Weight: 842.10 g/mol
• Exact Mass: 841.55
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C45H80NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-44(50)54-36-39(37-56-58(52,53)55-34-33-46)57-45(51)30-26-22-21-24-28-40-41(43(49)35-42(40)48)32-31-38(47)27-23-6-4-2/h9-10,12-13,31-32,38-42,47-48H,3-8,11,14-30,33-37,46H2,1-2H3,(H,52,53)/b10-9-,13-12-,32-31+/t38-,39+,40+,41+,42-/m0/s1
• InChIKey: IHDONPMKANMUBV-OJBMRJKMSA-N
• XLogP: 9.53
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.10
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate (CID 156965472) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is IHDONPMKANMUBV-OJBMRJKMSA-N. The full InChI is InChI=1S/C45H80NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-29-44(50)54-36-39(37-56-58(52,53)55-34-33-46)57-45(51)30-26-22-21-24-28-40-41(43(49)35-42(40)48)32-31-38(47)27-23-6-4-2/h9-10,12-13,31-32,38-42,47-48H,3-8,11,14-30,33-37,46H2,1-2H3,(H,52,53)/b10-9-,13-12-,32-31+/t38-,39+,40+,41+,42-/m0/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 842.10 g/mol, XLogP of 9.53, 38 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 156965472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).