[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

C39H68O7 — CID 157003653

About [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (PubChem CID 157003653) has the molecular formula C39H68O7 and a molecular weight of 648.97 g/mol. Its IUPAC name is [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• PubChem CID: 157003653
• Molecular Formula: C39H68O7
• Molecular Weight: 648.97 g/mol
• Exact Mass: 648.50
• IUPAC Name: [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC
• InChI: InChI=1S/C39H68O7/c1-3-5-7-8-9-10-11-12-13-14-18-21-25-31-38(43)45-33-37(42)34-46-39(44)32-26-30-36(41)29-24-20-17-15-16-19-23-28-35(40)27-22-6-4-2/h16-17,19-20,23-24,28-29,35-37,40-42H,3-15,18,21-22,25-27,30-34H2,1-2H3/b19-16-,20-17-,28-23+,29-24+/t35-,36-,37-/m0/s1
• InChIKey: NFIDDYGJORIGJC-RMYMLULCSA-N
• XLogP: 9.00
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.97
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The IUPAC name of [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (CID 157003653) is [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

What is the SMILES notation for [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The canonical SMILES for [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC.

What is the InChIKey of [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The InChIKey is NFIDDYGJORIGJC-RMYMLULCSA-N. The full InChI is InChI=1S/C39H68O7/c1-3-5-7-8-9-10-11-12-13-14-18-21-25-31-38(43)45-33-37(42)34-46-39(44)32-26-30-36(41)29-24-20-17-15-16-19-23-28-35(40)27-22-6-4-2/h16-17,19-20,23-24,28-29,35-37,40-42H,3-15,18,21-22,25-27,30-34H2,1-2H3/b19-16-,20-17-,28-23+,29-24+/t35-,36-,37-/m0/s1.

What are the key properties of [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate has a molecular weight of 648.97 g/mol, XLogP of 9.00, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is sourced from PubChem (CID 157003653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).