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

C40H68O6 — CID 157007551

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

[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (PubChem CID 157007551) has the molecular formula C40H68O6 and a molecular weight of 644.98 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• PubChem CID: 157007551
• Molecular Formula: C40H68O6
• Molecular Weight: 644.98 g/mol
• Exact Mass: 644.50
• IUPAC Name: [(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• SMILES: CCCCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C40H68O6/c1-4-5-24-30-37(42)31-26-21-17-13-9-7-11-15-19-23-28-33-40(44)46-38(34-41)35-45-39(43)32-27-22-18-14-10-6-8-12-16-20-25-29-36(2)3/h7,9,15,17,19,21,26,31,36,38,41H,4-6,8,10-14,16,18,20,22-25,27-30,32-35H2,1-3H3/b9-7-,19-15-,21-17-,31-26+/t38-/m0/s1
• InChIKey: CUBSFUBROVFKHH-GLAYOLGWSA-N
• XLogP: 10.49
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.98
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (CID 157007551) is [(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

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

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

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

The InChIKey is CUBSFUBROVFKHH-GLAYOLGWSA-N. The full InChI is InChI=1S/C40H68O6/c1-4-5-24-30-37(42)31-26-21-17-13-9-7-11-15-19-23-28-33-40(44)46-38(34-41)35-45-39(43)32-27-22-18-14-10-6-8-12-16-20-25-29-36(2)3/h7,9,15,17,19,21,26,31,36,38,41H,4-6,8,10-14,16,18,20,22-25,27-30,32-35H2,1-3H3/b9-7-,19-15-,21-17-,31-26+/t38-/m0/s1.

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

[(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate has a molecular weight of 644.98 g/mol, XLogP of 10.49, 32 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-(15-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 157007551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).