[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

C40H70O6 — CID 157005802

About [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 157005802) has the molecular formula C40H70O6 and a molecular weight of 646.99 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 157005802
• Molecular Formula: C40H70O6
• Molecular Weight: 646.99 g/mol
• Exact Mass: 646.52
• IUPAC Name: [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO
• InChI: InChI=1S/C40H70O6/c1-3-37(2)31-27-23-19-15-12-13-16-20-24-28-32-39(43)45-36-38(35-42)46-40(44)33-29-25-21-17-11-9-7-5-4-6-8-10-14-18-22-26-30-34-41/h4,6-7,9-10,14,17,21,37-38,41-42H,3,5,8,11-13,15-16,18-20,22-36H2,1-2H3/b6-4-,9-7-,14-10-,21-17-/t37?,38-/m0/s1
• InChIKey: UHJVSIWNQRNLET-VOUXFXMASA-N
• XLogP: 10.28
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.99
LogP ≤ 5	10.28
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'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (CID 157005802) is [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO.

What is the InChIKey of [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is UHJVSIWNQRNLET-VOUXFXMASA-N. The full InChI is InChI=1S/C40H70O6/c1-3-37(2)31-27-23-19-15-12-13-16-20-24-28-32-39(43)45-36-38(35-42)46-40(44)33-29-25-21-17-11-9-7-5-4-6-8-10-14-18-22-26-30-34-41/h4,6-7,9-10,14,17,21,37-38,41-42H,3,5,8,11-13,15-16,18-20,22-36H2,1-2H3/b6-4-,9-7-,14-10-,21-17-/t37?,38-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

[(2S)-1-hydroxy-3-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 646.99 g/mol, XLogP of 10.28, 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-(14-methylhexadecanoyloxy)propan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157005802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).