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

C44H79O13P — CID 156972141

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

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] octadecanoate (PubChem CID 156972141) has the molecular formula C44H79O13P and a molecular weight of 847.08 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] octadecanoate
• PubChem CID: 156972141
• Molecular Formula: C44H79O13P
• Molecular Weight: 847.08 g/mol
• Exact Mass: 846.53
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C44H79O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-43(50)54-34-38(35-56-58(52,53)55-33-37(47)32-45)57-44(51)28-24-20-19-22-26-39-40(42(49)31-41(39)48)30-29-36(46)25-21-6-4-2/h19,22,29-30,36-41,45-48H,3-18,20-21,23-28,31-35H2,1-2H3,(H,52,53)/b22-19-,30-29+/t36-,37-,38+,39+,40+,41-/m0/s1
• InChIKey: FSDUPCBZEGHOPS-AOUVMPIFSA-N
• XLogP: 8.37
• TPSA: 206.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.08
LogP ≤ 5	8.37
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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] octadecanoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] octadecanoate (CID 156972141) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] octadecanoate.

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

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC/C=C\C[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC.

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

The InChIKey is FSDUPCBZEGHOPS-AOUVMPIFSA-N. The full InChI is InChI=1S/C44H79O13P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-23-27-43(50)54-34-38(35-56-58(52,53)55-33-37(47)32-45)57-44(51)28-24-20-19-22-26-39-40(42(49)31-41(39)48)30-29-36(46)25-21-6-4-2/h19,22,29-30,36-41,45-48H,3-18,20-21,23-28,31-35H2,1-2H3,(H,52,53)/b22-19-,30-29+/t36-,37-,38+,39+,40+,41-/m0/s1.

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

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] octadecanoate has a molecular weight of 847.08 g/mol, XLogP of 8.37, 38 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 156972141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).