[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

C41H66O5 — CID 134752520

About [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate

[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (PubChem CID 134752520) has the molecular formula C41H66O5 and a molecular weight of 638.97 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 134752520
• Molecular Formula: C41H66O5
• Molecular Weight: 638.97 g/mol
• Exact Mass: 638.49
• IUPAC Name: [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• InChI: InChI=1S/C41H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24,28,30,39,42H,3-4,6,8-10,15-16,20,23,25-27,29,31-38H2,1-2H3/b7-5+,13-11+,14-12+,19-17+,21-18+,24-22+,30-28+/t39-/m0/s1
• InChIKey: NJMRNAUCBISRLW-RLDPWCMGSA-N
• XLogP: 11.17
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 31
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.97
LogP ≤ 5	11.17
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-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate (CID 134752520) is [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C/C/C=C/CCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

The InChIKey is NJMRNAUCBISRLW-RLDPWCMGSA-N. The full InChI is InChI=1S/C41H66O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24,28,30,39,42H,3-4,6,8-10,15-16,20,23,25-27,29,31-38H2,1-2H3/b7-5+,13-11+,14-12+,19-17+,21-18+,24-22+,30-28+/t39-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate?

[(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate has a molecular weight of 638.97 g/mol, XLogP of 11.17, 31 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropan-2-yl] (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 134752520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).