[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate

C40H70O6 — CID 157005815

About [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate

[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 157005815) has the molecular formula C40H70O6 and a molecular weight of 646.99 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 157005815
• Molecular Formula: C40H70O6
• Molecular Weight: 646.99 g/mol
• Exact Mass: 646.52
• IUPAC Name: [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCC(C)CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)CC
• InChI: InChI=1S/C40H70O6/c1-4-36(3)30-26-22-18-14-12-13-17-21-25-29-33-40(44)46-38(34-41)35-45-39(43)32-28-24-20-16-11-9-7-6-8-10-15-19-23-27-31-37(42)5-2/h7-10,16,19-20,23,36-38,41-42H,4-6,11-15,17-18,21-22,24-35H2,1-3H3/b9-7-,10-8-,20-16-,23-19-/t36?,37-,38-/m0/s1
• InChIKey: JITMDDVUBLNNRX-YKNJALNHSA-N
• XLogP: 10.28
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• 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)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate (CID 157005815) is [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate is CCC(C)CCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)CC.

What is the InChIKey of [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is JITMDDVUBLNNRX-YKNJALNHSA-N. The full InChI is InChI=1S/C40H70O6/c1-4-36(3)30-26-22-18-14-12-13-17-21-25-29-33-40(44)46-38(34-41)35-45-39(43)32-28-24-20-16-11-9-7-6-8-10-15-19-23-27-31-37(42)5-2/h7-10,16,19-20,23,36-38,41-42H,4-6,11-15,17-18,21-22,24-35H2,1-3H3/b9-7-,10-8-,20-16-,23-19-/t36?,37-,38-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate?

[(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 646.99 g/mol, XLogP of 10.28, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-(14-methylhexadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 157005815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).