[(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] nonadecanoate

C40H72O8 — CID 157004218

About [(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] nonadecanoate

[(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] nonadecanoate (PubChem CID 157004218) has the molecular formula C40H72O8 and a molecular weight of 681.01 g/mol. Its IUPAC name is [(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] nonadecanoate
• PubChem CID: 157004218
• Molecular Formula: C40H72O8
• Molecular Weight: 681.01 g/mol
• Exact Mass: 680.52
• IUPAC Name: [(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] nonadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)C/C=C\C[C@H]1[C@@H](/C=C/[C@H](O)CCCCC)[C@H](O)C[C@@H]1O
• InChI: InChI=1S/C40H72O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-39(45)47-32-34(31-41)48-40(46)27-23-22-25-35-36(38(44)30-37(35)43)29-28-33(42)24-20-6-4-2/h22-23,28-29,33-38,41-44H,3-21,24-27,30-32H2,1-2H3/b23-22-,29-28+/t33-,34+,35+,36-,37+,38-/m1/s1
• InChIKey: QDWGJLMOZDCYEH-NVNSUKJSSA-N
• XLogP: 8.28
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.01
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	4
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-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] nonadecanoate?

The IUPAC name of [(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] nonadecanoate (CID 157004218) is [(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] nonadecanoate.

What is the SMILES notation for [(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] nonadecanoate?

The canonical SMILES for [(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)C/C=C\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)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] nonadecanoate?

The InChIKey is QDWGJLMOZDCYEH-NVNSUKJSSA-N. The full InChI is InChI=1S/C40H72O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26-39(45)47-32-34(31-41)48-40(46)27-23-22-25-35-36(38(44)30-37(35)43)29-28-33(42)24-20-6-4-2/h22-23,28-29,33-38,41-44H,3-21,24-27,30-32H2,1-2H3/b23-22-,29-28+/t33-,34+,35+,36-,37+,38-/m1/s1.

What are the key properties of [(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] nonadecanoate?

[(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] nonadecanoate has a molecular weight of 681.01 g/mol, XLogP of 8.28, 31 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-3-hydroxypropyl] nonadecanoate is sourced from PubChem (CID 157004218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).