[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

C₃₇H₆₀O₆ — CID 157006576

About [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (PubChem CID 157006576) has the molecular formula C₃₇H₆₀O₆ and a molecular weight of 600.88 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• PubChem CID: 157006576
• Molecular Formula: C₃₇H₆₀O₆
• Molecular Weight: 600.88 g/mol
• Exact Mass: 600.44
• IUPAC Name: [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)C
• InChI: InChI=1S/C37H60O6/c1-4-5-6-7-17-22-27-34(39)28-23-18-12-10-8-9-11-13-20-25-30-37(41)43-35(31-38)32-42-36(40)29-24-19-15-14-16-21-26-33(2)3/h5-6,8-9,12-13,17-18,20,22-23,28,33-35,38-39H,4,7,10-11,14-16,19,21,24-27,29-32H2,1-3H3/b6-5-,9-8-,18-12-,20-13-,22-17-,28-23+/t34?,35-/m0/s1
• InChIKey: LQGCCOFTONZXPU-DKFSOOFVSA-N
• XLogP: 8.66
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.88
LogP ≤ 5	8.66
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-(10-methylundecanoyloxy)propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The IUPAC name of [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (CID 157006576) is [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCC(C)C.

What is the InChIKey of [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The InChIKey is LQGCCOFTONZXPU-DKFSOOFVSA-N. The full InChI is InChI=1S/C37H60O6/c1-4-5-6-7-17-22-27-34(39)28-23-18-12-10-8-9-11-13-20-25-30-37(41)43-35(31-38)32-42-36(40)29-24-19-15-14-16-21-26-33(2)3/h5-6,8-9,12-13,17-18,20,22-23,28,33-35,38-39H,4,7,10-11,14-16,19,21,24-27,29-32H2,1-3H3/b6-5-,9-8-,18-12-,20-13-,22-17-,28-23+/t34?,35-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

[(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate has a molecular weight of 600.88 g/mol, XLogP of 8.66, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-(10-methylundecanoyloxy)propan-2-yl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is sourced from PubChem (CID 157006576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157006576 — identifiers, structure, computed properties (public domain)

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