[(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

C41H70O6 — CID 157007760

About [(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate

[(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (PubChem CID 157007760) has the molecular formula C41H70O6 and a molecular weight of 659.01 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate
• PubChem CID: 157007760
• Molecular Formula: C41H70O6
• Molecular Weight: 659.01 g/mol
• Exact Mass: 658.52
• IUPAC Name: [(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (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)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C41H70O6/c1-4-5-25-31-38(43)32-27-22-18-14-10-8-12-15-19-23-28-33-40(44)46-36-39(35-42)47-41(45)34-29-24-20-16-11-7-6-9-13-17-21-26-30-37(2)3/h8,10,15,18-19,22,27,32,37,39,42H,4-7,9,11-14,16-17,20-21,23-26,28-31,33-36H2,1-3H3/b10-8-,19-15-,22-18-,32-27+/t39-/m0/s1
• InChIKey: NFLLRALKWSQWNL-IWFRNOECSA-N
• XLogP: 10.88
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.01
LogP ≤ 5	10.88
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)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate (CID 157007760) is [(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate.

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

The canonical SMILES for [(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (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)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCC(C)C.

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

The InChIKey is NFLLRALKWSQWNL-IWFRNOECSA-N. The full InChI is InChI=1S/C41H70O6/c1-4-5-25-31-38(43)32-27-22-18-14-10-8-12-15-19-23-28-33-40(44)46-36-39(35-42)47-41(45)34-29-24-20-16-11-7-6-9-13-17-21-26-30-37(2)3/h8,10,15,18-19,22,27,32,37,39,42H,4-7,9,11-14,16-17,20-21,23-26,28-31,33-36H2,1-3H3/b10-8-,19-15-,22-18-,32-27+/t39-/m0/s1.

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

[(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate has a molecular weight of 659.01 g/mol, XLogP of 10.88, 33 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-(16-methylheptadecanoyloxy)propyl] (5Z,8Z,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 157007760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).