[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate

C41H72O6 — CID 157007695

About [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate

[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate (PubChem CID 157007695) has the molecular formula C41H72O6 and a molecular weight of 661.02 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
• PubChem CID: 157007695
• Molecular Formula: C41H72O6
• Molecular Weight: 661.02 g/mol
• Exact Mass: 660.53
• IUPAC Name: [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
• SMILES: CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C41H72O6/c1-4-5-25-31-38(43)32-27-22-18-14-10-8-12-16-20-24-29-34-41(45)47-39(35-42)36-46-40(44)33-28-23-19-15-11-7-6-9-13-17-21-26-30-37(2)3/h8,10,16,18,20,22,27,32,37-39,42-43H,4-7,9,11-15,17,19,21,23-26,28-31,33-36H2,1-3H3/b10-8-,20-16-,22-18-,32-27+/t38-,39-/m0/s1
• InChIKey: FQKVQHZIFHSTTG-NUHYMJFDSA-N
• XLogP: 10.67
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.02
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate (CID 157007695) is [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate is CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The InChIKey is FQKVQHZIFHSTTG-NUHYMJFDSA-N. The full InChI is InChI=1S/C41H72O6/c1-4-5-25-31-38(43)32-27-22-18-14-10-8-12-16-20-24-29-34-41(45)47-39(35-42)36-46-40(44)33-28-23-19-15-11-7-6-9-13-17-21-26-30-37(2)3/h8,10,16,18,20,22,27,32,37-39,42-43H,4-7,9,11-15,17,19,21,23-26,28-31,33-36H2,1-3H3/b10-8-,20-16-,22-18-,32-27+/t38-,39-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate?

[(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate has a molecular weight of 661.02 g/mol, XLogP of 10.67, 33 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-(16-methylheptadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 157007695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).