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

C39H70O8 — CID 157004013

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

[(2S)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-hydroxypropyl] octadecanoate (PubChem CID 157004013) has the molecular formula C39H70O8 and a molecular weight of 666.98 g/mol. Its IUPAC name is [(2S)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-hydroxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2S)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-hydroxypropyl] octadecanoate
• PubChem CID: 157004013
• Molecular Formula: C39H70O8
• Molecular Weight: 666.98 g/mol
• Exact Mass: 666.51
• IUPAC Name: [(2S)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-hydroxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=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/C39H70O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25-38(44)46-30-33(41)31-47-39(45)26-22-21-24-34-35(37(43)29-36(34)42)28-27-32(40)23-19-6-4-2/h21-22,27-28,32-37,40-43H,3-20,23-26,29-31H2,1-2H3/b22-21-,28-27+/t32-,33+,34+,35-,36+,37-/m1/s1
• InChIKey: OIUHPVYMQYCPEF-KVEJHSFASA-N
• XLogP: 7.89
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.98
LogP ≤ 5	7.89
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)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-hydroxypropyl] octadecanoate?

The IUPAC name of [(2S)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-hydroxypropyl] octadecanoate (CID 157004013) is [(2S)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-hydroxypropyl] octadecanoate.

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

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

The InChIKey is OIUHPVYMQYCPEF-KVEJHSFASA-N. The full InChI is InChI=1S/C39H70O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-25-38(44)46-30-33(41)31-47-39(45)26-22-21-24-34-35(37(43)29-36(34)42)28-27-32(40)23-19-6-4-2/h21-22,27-28,32-37,40-43H,3-20,23-26,29-31H2,1-2H3/b22-21-,28-27+/t32-,33+,34+,35-,36+,37-/m1/s1.

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

[(2S)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-hydroxypropyl] octadecanoate has a molecular weight of 666.98 g/mol, XLogP of 7.89, 30 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(Z)-5-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]pent-3-enoyl]oxy-2-hydroxypropyl] octadecanoate is sourced from PubChem (CID 157004013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).