[(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] heptadecanoate

C38H68O8 — CID 157003802

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] heptadecanoate

[(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] heptadecanoate (PubChem CID 157003802) has the molecular formula C38H68O8 and a molecular weight of 652.95 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] heptadecanoate.

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] heptadecanoate
• PubChem CID: 157003802
• Molecular Formula: C38H68O8
• Molecular Weight: 652.95 g/mol
• Exact Mass: 652.49
• 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] heptadecanoate
• SMILES: CCCCCCCCCCCCCCCCC(=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/C38H68O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-24-37(43)45-30-32(29-39)46-38(44)25-21-20-23-33-34(36(42)28-35(33)41)27-26-31(40)22-18-6-4-2/h20-21,26-27,31-36,39-42H,3-19,22-25,28-30H2,1-2H3/b21-20-,27-26+/t31-,32+,33+,34-,35+,36-/m1/s1
• InChIKey: KSRYFPQNUNZWKI-DZURFSSZSA-N
• XLogP: 7.50
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 29
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.95
LogP ≤ 5	7.50
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] heptadecanoate?

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] heptadecanoate (CID 157003802) 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] heptadecanoate.

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] heptadecanoate?

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] heptadecanoate is CCCCCCCCCCCCCCCCC(=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] heptadecanoate?

The InChIKey is KSRYFPQNUNZWKI-DZURFSSZSA-N. The full InChI is InChI=1S/C38H68O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-24-37(43)45-30-32(29-39)46-38(44)25-21-20-23-33-34(36(42)28-35(33)41)27-26-31(40)22-18-6-4-2/h20-21,26-27,31-36,39-42H,3-19,22-25,28-30H2,1-2H3/b21-20-,27-26+/t31-,32+,33+,34-,35+,36-/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] heptadecanoate?

[(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] heptadecanoate has a molecular weight of 652.95 g/mol, XLogP of 7.50, 29 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] heptadecanoate is sourced from PubChem (CID 157003802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).