[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] 13-methyltetradecanoate

C38H69O11P — CID 156971067

About [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] 13-methyltetradecanoate

[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] 13-methyltetradecanoate (PubChem CID 156971067) has the molecular formula C38H69O11P and a molecular weight of 732.93 g/mol. Its IUPAC name is [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] 13-methyltetradecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] 13-methyltetradecanoate
• PubChem CID: 156971067
• Molecular Formula: C38H69O11P
• Molecular Weight: 732.93 g/mol
• Exact Mass: 732.46
• IUPAC Name: [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] 13-methyltetradecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C38H69O11P/c1-4-5-15-21-31(39)25-26-34-33(35(40)27-36(34)41)22-17-13-14-19-24-38(43)49-32(29-48-50(44,45)46)28-47-37(42)23-18-12-10-8-6-7-9-11-16-20-30(2)3/h25-26,30-34,36,39,41H,4-24,27-29H2,1-3H3,(H2,44,45,46)/b26-25+/t31-,32+,33+,34+,36+/m0/s1
• InChIKey: PMODLZKRBYFZEI-VQTGPLAYSA-N
• XLogP: 7.90
• TPSA: 176.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.93
LogP ≤ 5	7.90
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,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] 13-methyltetradecanoate?

The IUPAC name of [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] 13-methyltetradecanoate (CID 156971067) is [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] 13-methyltetradecanoate.

What is the SMILES notation for [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] 13-methyltetradecanoate?

The canonical SMILES for [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] 13-methyltetradecanoate is CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] 13-methyltetradecanoate?

The InChIKey is PMODLZKRBYFZEI-VQTGPLAYSA-N. The full InChI is InChI=1S/C38H69O11P/c1-4-5-15-21-31(39)25-26-34-33(35(40)27-36(34)41)22-17-13-14-19-24-38(43)49-32(29-48-50(44,45)46)28-47-37(42)23-18-12-10-8-6-7-9-11-16-20-30(2)3/h25-26,30-34,36,39,41H,4-24,27-29H2,1-3H3,(H2,44,45,46)/b26-25+/t31-,32+,33+,34+,36+/m0/s1.

What are the key properties of [(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] 13-methyltetradecanoate?

[(2R)-2-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] 13-methyltetradecanoate has a molecular weight of 732.93 g/mol, XLogP of 7.90, 31 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,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]-3-phosphonooxypropyl] 13-methyltetradecanoate is sourced from PubChem (CID 156971067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).