[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] tridecanoate

C36H64O9 — CID 157002987

About [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] tridecanoate

[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] tridecanoate (PubChem CID 157002987) has the molecular formula C36H64O9 and a molecular weight of 640.90 g/mol. Its IUPAC name is [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] tridecanoate.

Molecular Properties

• Compound Name: [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] tridecanoate
• PubChem CID: 157002987
• Molecular Formula: C36H64O9
• Molecular Weight: 640.90 g/mol
• Exact Mass: 640.46
• IUPAC Name: [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] tridecanoate
• SMILES: CCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C36H64O9/c1-3-5-7-8-9-10-11-12-13-15-20-35(42)44-26-30(39)27-45-36(43)21-17-16-19-29(38)24-32-31(33(40)25-34(32)41)23-22-28(37)18-14-6-4-2/h22-23,28,30-34,37,39-41H,3-21,24-27H2,1-2H3/b23-22+/t28-,30-,31+,32+,33+,34-/m0/s1
• InChIKey: ODOQXHQOFKVPIJ-PQNGFNHISA-N
• XLogP: 6.12
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.90
LogP ≤ 5	6.12
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] tridecanoate?

The IUPAC name of [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] tridecanoate (CID 157002987) is [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] tridecanoate.

What is the SMILES notation for [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] tridecanoate?

The canonical SMILES for [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] tridecanoate is CCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCC(=O)C[C@@H]1[C@@H](/C=C/[C@@H](O)CCCCC)[C@H](O)C[C@@H]1O.

What is the InChIKey of [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] tridecanoate?

The InChIKey is ODOQXHQOFKVPIJ-PQNGFNHISA-N. The full InChI is InChI=1S/C36H64O9/c1-3-5-7-8-9-10-11-12-13-15-20-35(42)44-26-30(39)27-45-36(43)21-17-16-19-29(38)24-32-31(33(40)25-34(32)41)23-22-28(37)18-14-6-4-2/h22-23,28,30-34,37,39-41H,3-21,24-27H2,1-2H3/b23-22+/t28-,30-,31+,32+,33+,34-/m0/s1.

What are the key properties of [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] tridecanoate?

[(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] tridecanoate has a molecular weight of 640.90 g/mol, XLogP of 6.12, 28 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] tridecanoate is sourced from PubChem (CID 157002987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).