[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate

C37H64O6 — CID 157006868

About [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate

[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate (PubChem CID 157006868) has the molecular formula C37H64O6 and a molecular weight of 604.91 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
• PubChem CID: 157006868
• Molecular Formula: C37H64O6
• Molecular Weight: 604.91 g/mol
• Exact Mass: 604.47
• IUPAC Name: [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate
• SMILES: CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C
• InChI: InChI=1S/C37H64O6/c1-4-5-6-7-17-22-27-34(39)28-23-18-13-9-11-15-20-25-30-37(41)43-35(31-38)32-42-36(40)29-24-19-14-10-8-12-16-21-26-33(2)3/h11,13,15,17-18,22-23,28,33-35,38-39H,4-10,12,14,16,19-21,24-27,29-32H2,1-3H3/b15-11-,18-13-,22-17-,28-23+/t34-,35-/m0/s1
• InChIKey: DWGZKCIUMIPSPJ-PWVHKTTPSA-N
• XLogP: 9.11
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.91
LogP ≤ 5	9.11
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The IUPAC name of [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate (CID 157006868) is [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate is CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

The InChIKey is DWGZKCIUMIPSPJ-PWVHKTTPSA-N. The full InChI is InChI=1S/C37H64O6/c1-4-5-6-7-17-22-27-34(39)28-23-18-13-9-11-15-20-25-30-37(41)43-35(31-38)32-42-36(40)29-24-19-14-10-8-12-16-21-26-33(2)3/h11,13,15,17-18,22-23,28,33-35,38-39H,4-10,12,14,16,19-21,24-27,29-32H2,1-3H3/b15-11-,18-13-,22-17-,28-23+/t34-,35-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate?

[(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate has a molecular weight of 604.91 g/mol, XLogP of 9.11, 29 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-(12-methyltridecanoyloxy)propan-2-yl] (5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoate is sourced from PubChem (CID 157006868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).