[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C45H78NO11P — CID 156965577

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 156965577) has the molecular formula C45H78NO11P and a molecular weight of 840.09 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 156965577
• Molecular Formula: C45H78NO11P
• Molecular Weight: 840.09 g/mol
• Exact Mass: 839.53
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H78NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-45(51)57-39(37-56-58(52,53)55-34-33-46)36-54-44(50)29-25-22-21-24-28-40-41(43(49)35-42(40)48)32-31-38(47)27-23-6-4-2/h12-13,15-16,18-19,31-32,38-42,47-48H,3-11,14,17,20-30,33-37,46H2,1-2H3,(H,52,53)/b13-12-,16-15-,19-18-,32-31+/t38-,39+,40+,41+,42-/m0/s1
• InChIKey: MXFUNCUTCPVLCT-MELJXWGNSA-N
• XLogP: 9.31
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 37
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.09
LogP ≤ 5	9.31
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)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 156965577) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCC[C@H]1[C@@H](O)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-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is MXFUNCUTCPVLCT-MELJXWGNSA-N. The full InChI is InChI=1S/C45H78NO11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-30-45(51)57-39(37-56-58(52,53)55-34-33-46)36-54-44(50)29-25-22-21-24-28-40-41(43(49)35-42(40)48)32-31-38(47)27-23-6-4-2/h12-13,15-16,18-19,31-32,38-42,47-48H,3-11,14,17,20-30,33-37,46H2,1-2H3,(H,52,53)/b13-12-,16-15-,19-18-,32-31+/t38-,39+,40+,41+,42-/m0/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 840.09 g/mol, XLogP of 9.31, 37 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 156965577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).