[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate

C37H65O11P — CID 156970897

About [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate

[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate (PubChem CID 156970897) has the molecular formula C37H65O11P and a molecular weight of 716.89 g/mol. Its IUPAC name is [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate
• PubChem CID: 156970897
• Molecular Formula: C37H65O11P
• Molecular Weight: 716.89 g/mol
• Exact Mass: 716.43
• IUPAC Name: [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C37H65O11P/c1-4-5-14-20-30(38)24-25-33-32(34(39)26-35(33)40)21-16-12-13-18-23-37(42)48-31(28-47-49(43,44)45)27-46-36(41)22-17-11-9-7-6-8-10-15-19-29(2)3/h12,16,24-25,29-34,38-39H,4-11,13-15,17-23,26-28H2,1-3H3,(H2,43,44,45)/b16-12-,25-24+/t30-,31+,32+,33+,34-/m0/s1
• InChIKey: MUIKOBYEOLARGC-FCGHPVHUSA-N
• XLogP: 7.29
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.89
LogP ≤ 5	7.29
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)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate?

The IUPAC name of [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate (CID 156970897) is [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate.

What is the SMILES notation for [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate?

The canonical SMILES for [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate is CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate?

The InChIKey is MUIKOBYEOLARGC-FCGHPVHUSA-N. The full InChI is InChI=1S/C37H65O11P/c1-4-5-14-20-30(38)24-25-33-32(34(39)26-35(33)40)21-16-12-13-18-23-37(42)48-31(28-47-49(43,44)45)27-46-36(41)22-17-11-9-7-6-8-10-15-19-29(2)3/h12,16,24-25,29-34,38-39H,4-11,13-15,17-23,26-28H2,1-3H3,(H2,43,44,45)/b16-12-,25-24+/t30-,31+,32+,33+,34-/m0/s1.

What are the key properties of [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate?

[(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate has a molecular weight of 716.89 g/mol, XLogP of 7.29, 29 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] 12-methyltridecanoate is sourced from PubChem (CID 156970897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).