[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-tetradec-9-enoate

C37H65O11P — CID 156966504

About [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-tetradec-9-enoate

[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-tetradec-9-enoate (PubChem CID 156966504) has the molecular formula C37H65O11P and a molecular weight of 716.89 g/mol. Its IUPAC name is [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-tetradec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-tetradec-9-enoate
• PubChem CID: 156966504
• Molecular Formula: C37H65O11P
• Molecular Weight: 716.89 g/mol
• Exact Mass: 716.43
• IUPAC Name: [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-tetradec-9-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCC[C@H]1[C@@H](O)CC(=O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C37H65O11P/c1-3-5-7-8-9-10-11-12-13-14-19-23-36(41)46-28-31(29-47-49(43,44)45)48-37(42)24-20-16-15-18-22-32-33(35(40)27-34(32)39)26-25-30(38)21-17-6-4-2/h8-9,25-26,30-34,38-39H,3-7,10-24,27-29H2,1-2H3,(H2,43,44,45)/b9-8-,26-25+/t30-,31+,32+,33+,34-/m0/s1
• InChIKey: JCNWUHMHUMCUBH-WMCAQXSSSA-N
• XLogP: 7.43
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.89
LogP ≤ 5	7.43
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-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-tetradec-9-enoate?

The IUPAC name of [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-tetradec-9-enoate (CID 156966504) is [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-tetradec-9-enoate.

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

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

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

The InChIKey is JCNWUHMHUMCUBH-WMCAQXSSSA-N. The full InChI is InChI=1S/C37H65O11P/c1-3-5-7-8-9-10-11-12-13-14-19-23-36(41)46-28-31(29-47-49(43,44)45)48-37(42)24-20-16-15-18-22-32-33(35(40)27-34(32)39)26-25-30(38)21-17-6-4-2/h8-9,25-26,30-34,38-39H,3-7,10-24,27-29H2,1-2H3,(H2,43,44,45)/b9-8-,26-25+/t30-,31+,32+,33+,34-/m0/s1.

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

[(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-tetradec-9-enoate has a molecular weight of 716.89 g/mol, XLogP of 7.43, 30 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[7-[(1R,2R,5S)-5-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-3-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 156966504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).