[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] 14-methylpentadecanoate

C42H77O13P — CID 156974911

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] 14-methylpentadecanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] 14-methylpentadecanoate (PubChem CID 156974911) has the molecular formula C42H77O13P and a molecular weight of 821.04 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] 14-methylpentadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] 14-methylpentadecanoate
• PubChem CID: 156974911
• Molecular Formula: C42H77O13P
• Molecular Weight: 821.04 g/mol
• Exact Mass: 820.51
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] 14-methylpentadecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C42H77O13P/c1-4-5-16-22-34(44)26-27-38-37(39(46)28-40(38)47)23-18-14-15-19-24-41(48)52-31-36(32-54-56(50,51)53-30-35(45)29-43)55-42(49)25-20-13-11-9-7-6-8-10-12-17-21-33(2)3/h26-27,33-39,43-46H,4-25,28-32H2,1-3H3,(H,50,51)/b27-26+/t34-,35-,36+,37+,38+,39-/m0/s1
• InChIKey: WAEOIVJSWPSNQO-CBONWYBQSA-N
• XLogP: 7.67
• TPSA: 206.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.04
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] 14-methylpentadecanoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] 14-methylpentadecanoate (CID 156974911) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] 14-methylpentadecanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] 14-methylpentadecanoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] 14-methylpentadecanoate is CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1CCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] 14-methylpentadecanoate?

The InChIKey is WAEOIVJSWPSNQO-CBONWYBQSA-N. The full InChI is InChI=1S/C42H77O13P/c1-4-5-16-22-34(44)26-27-38-37(39(46)28-40(38)47)23-18-14-15-19-24-41(48)52-31-36(32-54-56(50,51)53-30-35(45)29-43)55-42(49)25-20-13-11-9-7-6-8-10-12-17-21-33(2)3/h26-27,33-39,43-46H,4-25,28-32H2,1-3H3,(H,50,51)/b27-26+/t34-,35-,36+,37+,38+,39-/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] 14-methylpentadecanoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] 14-methylpentadecanoate has a molecular weight of 821.04 g/mol, XLogP of 7.67, 36 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]propan-2-yl] 14-methylpentadecanoate is sourced from PubChem (CID 156974911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).