[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

C40H70O7 — CID 157007530

About [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (PubChem CID 157007530) has the molecular formula C40H70O7 and a molecular weight of 662.99 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• PubChem CID: 157007530
• Molecular Formula: C40H70O7
• Molecular Weight: 662.99 g/mol
• Exact Mass: 662.51
• IUPAC Name: [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C40H70O7/c1-4-5-6-7-16-21-27-36(41)28-22-18-19-23-29-37(42)30-25-32-40(45)47-34-38(43)33-46-39(44)31-24-17-14-12-10-8-9-11-13-15-20-26-35(2)3/h16,18-19,21-23,28-29,35-38,41-43H,4-15,17,20,24-27,30-34H2,1-3H3/b19-18+,21-16-,28-22+,29-23-/t36-,37-,38+/m1/s1
• InChIKey: HEQOKOCSPJQBSF-QVLZNOAQSA-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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The IUPAC name of [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (CID 157007530) is [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

What is the SMILES notation for [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The canonical SMILES for [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The InChIKey is HEQOKOCSPJQBSF-QVLZNOAQSA-N. The full InChI is InChI=1S/C40H70O7/c1-4-5-6-7-16-21-27-36(41)28-22-18-19-23-29-37(42)30-25-32-40(45)47-34-38(43)33-46-39(44)31-24-17-14-12-10-8-9-11-13-15-20-26-35(2)3/h16,18-19,21-23,28-29,35-38,41-43H,4-15,17,20,24-27,30-34H2,1-3H3/b19-18+,21-16-,28-22+,29-23-/t36-,37-,38+/m1/s1.

What are the key properties of [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

[(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-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 [(2S)-2-hydroxy-3-(15-methylhexadecanoyloxy)propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is sourced from PubChem (CID 157007530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).