[(2S)-1-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropan-2-yl] icosa-11,14-dienoate

C43H70O5 — CID 163071500

About [(2S)-1-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropan-2-yl] icosa-11,14-dienoate

[(2S)-1-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropan-2-yl] icosa-11,14-dienoate (PubChem CID 163071500) has the molecular formula C43H70O5 and a molecular weight of 667.03 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropan-2-yl] icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropan-2-yl] icosa-11,14-dienoate
• PubChem CID: 163071500
• Molecular Formula: C43H70O5
• Molecular Weight: 667.03 g/mol
• Exact Mass: 666.52
• IUPAC Name: [(2S)-1-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropan-2-yl] icosa-11,14-dienoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC=CCC=CCCCCC
• InChI: InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,29,31,41,44H,3-4,6,8-10,15-16,21-22,24,26-28,30,32-40H2,1-2H3/t41-/m0/s1
• InChIKey: UGFBSCSGZGEOQP-RWYGWLOXSA-N
• XLogP: 11.95
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.03
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropan-2-yl] icosa-11,14-dienoate?

The IUPAC name of [(2S)-1-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropan-2-yl] icosa-11,14-dienoate (CID 163071500) is [(2S)-1-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropan-2-yl] icosa-11,14-dienoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropan-2-yl] icosa-11,14-dienoate?

The canonical SMILES for [(2S)-1-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropan-2-yl] icosa-11,14-dienoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCC=CCC=CCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropan-2-yl] icosa-11,14-dienoate?

The InChIKey is UGFBSCSGZGEOQP-RWYGWLOXSA-N. The full InChI is InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23,25,29,31,41,44H,3-4,6,8-10,15-16,21-22,24,26-28,30,32-40H2,1-2H3/t41-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropan-2-yl] icosa-11,14-dienoate?

[(2S)-1-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropan-2-yl] icosa-11,14-dienoate has a molecular weight of 667.03 g/mol, XLogP of 11.95, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-icosa-5,8,11,14,17-pentaenoyloxypropan-2-yl] icosa-11,14-dienoate is sourced from PubChem (CID 163071500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).