[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] docosanoate

C45H82O8 — CID 157004941

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

[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] docosanoate (PubChem CID 157004941) has the molecular formula C45H82O8 and a molecular weight of 751.14 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] docosanoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] docosanoate
• PubChem CID: 157004941
• Molecular Formula: C45H82O8
• Molecular Weight: 751.14 g/mol
• Exact Mass: 750.60
• IUPAC Name: [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC
• InChI: InChI=1S/C45H82O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(50)52-36-39(47)37-53-45(51)32-28-24-23-26-30-40-41(43(49)35-42(40)48)34-33-38(46)29-25-6-4-2/h33-34,38-41,43,46-47,49H,3-32,35-37H2,1-2H3/b34-33+/t38-,39-,40+,41+,43+/m0/s1
• InChIKey: VVARUJBPCQKVOE-LPRHXNFBSA-N
• XLogP: 10.66
• TPSA: 130.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.14
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] docosanoate?

The IUPAC name of [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] docosanoate (CID 157004941) is [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] docosanoate.

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

The canonical SMILES for [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCC[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCCCC.

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

The InChIKey is VVARUJBPCQKVOE-LPRHXNFBSA-N. The full InChI is InChI=1S/C45H82O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-31-44(50)52-36-39(47)37-53-45(51)32-28-24-23-26-30-40-41(43(49)35-42(40)48)34-33-38(46)29-25-6-4-2/h33-34,38-41,43,46-47,49H,3-32,35-37H2,1-2H3/b34-33+/t38-,39-,40+,41+,43+/m0/s1.

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

[(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] docosanoate has a molecular weight of 751.14 g/mol, XLogP of 10.66, 37 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-hydroxy-3-[7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoyloxy]propyl] docosanoate is sourced from PubChem (CID 157004941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).