[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate

C38H68O9 — CID 157005644

About [(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate

[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate (PubChem CID 157005644) has the molecular formula C38H68O9 and a molecular weight of 668.95 g/mol. Its IUPAC name is [(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate
• PubChem CID: 157005644
• Molecular Formula: C38H68O9
• Molecular Weight: 668.95 g/mol
• Exact Mass: 668.49
• IUPAC Name: [(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCC(C)CC)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C38H68O9/c1-4-6-13-19-30(39)23-24-33-34(36(43)26-35(33)42)25-31(40)20-16-17-22-38(45)47-28-32(41)27-46-37(44)21-15-12-10-8-7-9-11-14-18-29(3)5-2/h23-24,29-30,32-36,39,41-43H,4-22,25-28H2,1-3H3/b24-23+/t29?,30-,32+,33+,34+,35+,36-/m0/s1
• InChIKey: SWGFLPHVQUJBJE-GSUARXAJSA-N
• XLogP: 6.76
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.95
LogP ≤ 5	6.76
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 [(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate?

The IUPAC name of [(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate (CID 157005644) is [(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate.

What is the SMILES notation for [(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate?

The canonical SMILES for [(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCC(C)CC)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate?

The InChIKey is SWGFLPHVQUJBJE-GSUARXAJSA-N. The full InChI is InChI=1S/C38H68O9/c1-4-6-13-19-30(39)23-24-33-34(36(43)26-35(33)42)25-31(40)20-16-17-22-38(45)47-28-32(41)27-46-37(44)21-15-12-10-8-7-9-11-14-18-29(3)5-2/h23-24,29-30,32-36,39,41-43H,4-22,25-28H2,1-3H3/b24-23+/t29?,30-,32+,33+,34+,35+,36-/m0/s1.

What are the key properties of [(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate?

[(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate has a molecular weight of 668.95 g/mol, XLogP of 6.76, 29 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-2-hydroxypropyl] 12-methyltetradecanoate is sourced from PubChem (CID 157005644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).