[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

C40H70O7 — CID 157005939

About [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate

[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (PubChem CID 157005939) has the molecular formula C40H70O7 and a molecular weight of 662.99 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• PubChem CID: 157005939
• Molecular Formula: C40H70O7
• Molecular Weight: 662.99 g/mol
• Exact Mass: 662.51
• IUPAC Name: [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate
• SMILES: CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C40H70O7/c1-4-6-20-27-36(41)28-22-17-13-11-14-18-23-29-37(42)30-25-32-40(45)47-34-38(43)33-46-39(44)31-24-19-15-10-8-7-9-12-16-21-26-35(3)5-2/h13-14,17-18,22-23,28-29,35-38,41-43H,4-12,15-16,19-21,24-27,30-34H2,1-3H3/b17-13-,18-14-,28-22+,29-23+/t35?,36-,37-,38+/m0/s1
• InChIKey: ULUMUPASMWIGSK-VQTMDOAASA-N
• XLogP: 9.25
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.99
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The IUPAC name of [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate (CID 157005939) is [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is CCCCC[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

The InChIKey is ULUMUPASMWIGSK-VQTMDOAASA-N. The full InChI is InChI=1S/C40H70O7/c1-4-6-20-27-36(41)28-22-17-13-11-14-18-23-29-37(42)30-25-32-40(45)47-34-38(43)33-46-39(44)31-24-19-15-10-8-7-9-12-16-21-26-35(3)5-2/h13-14,17-18,22-23,28-29,35-38,41-43H,4-12,15-16,19-21,24-27,30-34H2,1-3H3/b17-13-,18-14-,28-22+,29-23+/t35?,36-,37-,38+/m0/s1.

What are the key properties of [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate?

[(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate has a molecular weight of 662.99 g/mol, XLogP of 9.25, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-(14-methylhexadecanoyloxy)propyl] (5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoate is sourced from PubChem (CID 157005939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).