[(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate

C39H67O11P — CID 156966746

About [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate

[(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate (PubChem CID 156966746) has the molecular formula C39H67O11P and a molecular weight of 742.93 g/mol. Its IUPAC name is [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate
• PubChem CID: 156966746
• Molecular Formula: C39H67O11P
• Molecular Weight: 742.93 g/mol
• Exact Mass: 742.44
• IUPAC Name: [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C39H67O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(43)48-30-33(31-49-51(45,46)47)50-39(44)26-22-18-17-20-24-34-35(37(42)29-36(34)41)28-27-32(40)23-19-6-4-2/h10-11,17,20,27-28,32-35,37,40,42H,3-9,12-16,18-19,21-26,29-31H2,1-2H3,(H2,45,46,47)/b11-10-,20-17-,28-27+/t32-,33+,34+,35+,37+/m0/s1
• InChIKey: MVCOSPHAUFZBLP-FQTSWVMSSA-N
• XLogP: 7.99
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.93
LogP ≤ 5	7.99
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,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate?

The IUPAC name of [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate (CID 156966746) is [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate.

What is the SMILES notation for [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate?

The canonical SMILES for [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC.

What is the InChIKey of [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate?

The InChIKey is MVCOSPHAUFZBLP-FQTSWVMSSA-N. The full InChI is InChI=1S/C39H67O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-25-38(43)48-30-33(31-49-51(45,46)47)50-39(44)26-22-18-17-20-24-34-35(37(42)29-36(34)41)28-27-32(40)23-19-6-4-2/h10-11,17,20,27-28,32-35,37,40,42H,3-9,12-16,18-19,21-26,29-31H2,1-2H3,(H2,45,46,47)/b11-10-,20-17-,28-27+/t32-,33+,34+,35+,37+/m0/s1.

What are the key properties of [(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate?

[(2R)-2-[(Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate has a molecular weight of 742.93 g/mol, XLogP of 7.99, 31 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,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoyl]oxy-3-phosphonooxypropyl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 156966746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).