[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 22-methyltricosanoate

C50H91O13P — CID 156975570

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 22-methyltricosanoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 22-methyltricosanoate (PubChem CID 156975570) has the molecular formula C50H91O13P and a molecular weight of 931.24 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 22-methyltricosanoate
• PubChem CID: 156975570
• Molecular Formula: C50H91O13P
• Molecular Weight: 931.24 g/mol
• Exact Mass: 930.62
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 22-methyltricosanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C50H91O13P/c1-4-5-24-30-42(52)34-35-46-45(47(54)36-48(46)55)31-26-22-23-27-32-49(56)60-39-44(40-62-64(58,59)61-38-43(53)37-51)63-50(57)33-28-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25-29-41(2)3/h22,26,34-35,41-47,51-54H,4-21,23-25,27-33,36-40H2,1-3H3,(H,58,59)/b26-22-,35-34+/t42-,43-,44+,45+,46+,47-/m0/s1
• InChIKey: PQQBRDJCVRJCSR-ZKBKNJJESA-N
• XLogP: 10.57
• TPSA: 206.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 43
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.24
LogP ≤ 5	10.57
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-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 22-methyltricosanoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 22-methyltricosanoate (CID 156975570) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 22-methyltricosanoate is CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 22-methyltricosanoate?

The InChIKey is PQQBRDJCVRJCSR-ZKBKNJJESA-N. The full InChI is InChI=1S/C50H91O13P/c1-4-5-24-30-42(52)34-35-46-45(47(54)36-48(46)55)31-26-22-23-27-32-49(56)60-39-44(40-62-64(58,59)61-38-43(53)37-51)63-50(57)33-28-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25-29-41(2)3/h22,26,34-35,41-47,51-54H,4-21,23-25,27-33,36-40H2,1-3H3,(H,58,59)/b26-22-,35-34+/t42-,43-,44+,45+,46+,47-/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 22-methyltricosanoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 22-methyltricosanoate has a molecular weight of 931.24 g/mol, XLogP of 10.57, 43 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-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 156975570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).