[(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 14-methylpentadecanoate

C39H70O9 — CID 157007304

About [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 14-methylpentadecanoate

[(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 14-methylpentadecanoate (PubChem CID 157007304) has the molecular formula C39H70O9 and a molecular weight of 682.98 g/mol. Its IUPAC name is [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 14-methylpentadecanoate.

Molecular Properties

• Compound Name: [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 14-methylpentadecanoate
• PubChem CID: 157007304
• Molecular Formula: C39H70O9
• Molecular Weight: 682.98 g/mol
• Exact Mass: 682.50
• IUPAC Name: [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 14-methylpentadecanoate
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O
• InChI: InChI=1S/C39H70O9/c1-4-5-14-20-31(41)24-25-34-35(37(44)27-36(34)43)26-32(42)21-17-18-22-38(45)47-29-33(28-40)48-39(46)23-16-13-11-9-7-6-8-10-12-15-19-30(2)3/h24-25,30-31,33-37,40-41,43-44H,4-23,26-29H2,1-3H3/b25-24+/t31-,33-,34+,35+,36+,37-/m0/s1
• InChIKey: ULIMOXUSQXSKBJ-KWSBGVGDSA-N
• XLogP: 7.15
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.98
LogP ≤ 5	7.15
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)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 14-methylpentadecanoate?

The IUPAC name of [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 14-methylpentadecanoate (CID 157007304) is [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 14-methylpentadecanoate.

What is the SMILES notation for [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 14-methylpentadecanoate?

The canonical SMILES for [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 14-methylpentadecanoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](CC(=O)CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C)[C@@H](O)C[C@H]1O.

What is the InChIKey of [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 14-methylpentadecanoate?

The InChIKey is ULIMOXUSQXSKBJ-KWSBGVGDSA-N. The full InChI is InChI=1S/C39H70O9/c1-4-5-14-20-31(41)24-25-34-35(37(44)27-36(34)43)26-32(42)21-17-18-22-38(45)47-29-33(28-40)48-39(46)23-16-13-11-9-7-6-8-10-12-15-19-30(2)3/h24-25,30-31,33-37,40-41,43-44H,4-23,26-29H2,1-3H3/b25-24+/t31-,33-,34+,35+,36+,37-/m0/s1.

What are the key properties of [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 14-methylpentadecanoate?

[(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 14-methylpentadecanoate has a molecular weight of 682.98 g/mol, XLogP of 7.15, 30 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-6-oxoheptanoyl]oxy-3-hydroxypropan-2-yl] 14-methylpentadecanoate is sourced from PubChem (CID 157007304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).