[(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 19-methylicosanoate

C44H81O11P — CID 156971691

About [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 19-methylicosanoate

[(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 19-methylicosanoate (PubChem CID 156971691) has the molecular formula C44H81O11P and a molecular weight of 817.09 g/mol. Its IUPAC name is [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 19-methylicosanoate
• PubChem CID: 156971691
• Molecular Formula: C44H81O11P
• Molecular Weight: 817.09 g/mol
• Exact Mass: 816.55
• IUPAC Name: [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 19-methylicosanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C44H81O11P/c1-4-5-21-27-37(45)31-32-40-39(41(46)33-42(40)47)28-23-19-20-24-29-43(48)53-34-38(35-54-56(50,51)52)55-44(49)30-25-18-16-14-12-10-8-6-7-9-11-13-15-17-22-26-36(2)3/h31-32,36-40,42,45,47H,4-30,33-35H2,1-3H3,(H2,50,51,52)/b32-31+/t37-,38+,39+,40+,42+/m0/s1
• InChIKey: OHIKNVVSBBRAFG-DLKNXNJESA-N
• XLogP: 10.24
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.09
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 19-methylicosanoate?

The IUPAC name of [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 19-methylicosanoate (CID 156971691) is [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 19-methylicosanoate?

The canonical SMILES for [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 19-methylicosanoate is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 19-methylicosanoate?

The InChIKey is OHIKNVVSBBRAFG-DLKNXNJESA-N. The full InChI is InChI=1S/C44H81O11P/c1-4-5-21-27-37(45)31-32-40-39(41(46)33-42(40)47)28-23-19-20-24-29-43(48)53-34-38(35-54-56(50,51)52)55-44(49)30-25-18-16-14-12-10-8-6-7-9-11-13-15-17-22-26-36(2)3/h31-32,36-40,42,45,47H,4-30,33-35H2,1-3H3,(H2,50,51,52)/b32-31+/t37-,38+,39+,40+,42+/m0/s1.

What are the key properties of [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 19-methylicosanoate?

[(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 19-methylicosanoate has a molecular weight of 817.09 g/mol, XLogP of 10.24, 37 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropan-2-yl] 19-methylicosanoate is sourced from PubChem (CID 156971691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).