[(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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C45H76NO11P — CID 156965784

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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

[(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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 156965784) has the molecular formula C45H76NO11P and a molecular weight of 838.07 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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 156965784
• Molecular Formula: C45H76NO11P
• Molecular Weight: 838.07 g/mol
• Exact Mass: 837.52
• 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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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/C45H76NO11P/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/h9-10,12-13,15-16,18-19,31-32,38-42,47-48H,3-8,11,14,17,20-30,33-37,46H2,1-2H3,(H,52,53)/b10-9-,13-12-,16-15-,19-18-,32-31+/t38-,39+,40+,41+,42-/m0/s1
• InChIKey: KJNVWGKUCAWQSG-NDOTYPNPSA-N
• XLogP: 9.08
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	838.07
LogP ≤ 5	9.08
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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 156965784) 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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is KJNVWGKUCAWQSG-NDOTYPNPSA-N. The full InChI is InChI=1S/C45H76NO11P/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/h9-10,12-13,15-16,18-19,31-32,38-42,47-48H,3-8,11,14,17,20-30,33-37,46H2,1-2H3,(H,52,53)/b10-9-,13-12-,16-15-,19-18-,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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

[(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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 838.07 g/mol, XLogP of 9.08, 36 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] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156965784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).