[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

C40H66O6 — CID 157007201

About [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (PubChem CID 157007201) has the molecular formula C40H66O6 and a molecular weight of 642.96 g/mol. Its IUPAC name is [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
• PubChem CID: 157007201
• Molecular Formula: C40H66O6
• Molecular Weight: 642.96 g/mol
• Exact Mass: 642.49
• IUPAC Name: [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (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)OC[C@H](CO)OC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C40H66O6/c1-4-5-6-7-20-25-30-37(42)31-26-21-16-12-8-9-13-17-22-27-32-39(43)45-35-38(34-41)46-40(44)33-28-23-18-14-10-11-15-19-24-29-36(2)3/h5-6,8-9,16-17,20-22,25-26,31,36-38,41-42H,4,7,10-15,18-19,23-24,27-30,32-35H2,1-3H3/b6-5-,9-8-,21-16-,22-17-,25-20-,31-26+/t37?,38-/m0/s1
• InChIKey: GYKPPYHTWSAODQ-QZTQXFNISA-N
• XLogP: 9.83
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.96
LogP ≤ 5	9.83
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)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The IUPAC name of [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate (CID 157007201) is [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate.

What is the SMILES notation for [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The canonical SMILES for [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (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)OC[C@H](CO)OC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

The InChIKey is GYKPPYHTWSAODQ-QZTQXFNISA-N. The full InChI is InChI=1S/C40H66O6/c1-4-5-6-7-20-25-30-37(42)31-26-21-16-12-8-9-13-17-22-27-32-39(43)45-35-38(34-41)46-40(44)33-28-23-18-14-10-11-15-19-24-29-36(2)3/h5-6,8-9,16-17,20-22,25-26,31,36-38,41-42H,4,7,10-15,18-19,23-24,27-30,32-35H2,1-3H3/b6-5-,9-8-,21-16-,22-17-,25-20-,31-26+/t37?,38-/m0/s1.

What are the key properties of [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate?

[(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate has a molecular weight of 642.96 g/mol, XLogP of 9.83, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-hydroxy-2-(13-methyltetradecanoyloxy)propyl] (4Z,7Z,10Z,12E,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate is sourced from PubChem (CID 157007201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).