[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

C40H66O7 — CID 157007176

About [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (PubChem CID 157007176) has the molecular formula C40H66O7 and a molecular weight of 658.96 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• PubChem CID: 157007176
• Molecular Formula: C40H66O7
• Molecular Weight: 658.96 g/mol
• Exact Mass: 658.48
• IUPAC Name: [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C40H66O7/c1-4-5-19-27-36(42)28-21-15-11-9-12-16-22-29-37(43)30-23-18-25-32-40(45)47-38(33-41)34-46-39(44)31-24-17-13-8-6-7-10-14-20-26-35(2)3/h5,11-12,15-16,19,21-23,28-30,35-38,41-43H,4,6-10,13-14,17-18,20,24-27,31-34H2,1-3H3/b15-11-,16-12-,19-5-,28-21+,29-22+,30-23-/t36-,37-,38-/m0/s1
• InChIKey: ZDLNNQNEKJHABR-ZXKRVXHMSA-N
• XLogP: 8.80
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.96
LogP ≤ 5	8.80
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)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The IUPAC name of [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (CID 157007176) is [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is CC/C=C\C[C@H](O)/C=C/C=C\C/C=C\C=C\[C@H](O)/C=C\CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The InChIKey is ZDLNNQNEKJHABR-ZXKRVXHMSA-N. The full InChI is InChI=1S/C40H66O7/c1-4-5-19-27-36(42)28-21-15-11-9-12-16-22-29-37(43)30-23-18-25-32-40(45)47-38(33-41)34-46-39(44)31-24-17-13-8-6-7-10-14-20-26-35(2)3/h5,11-12,15-16,19,21-23,28-30,35-38,41-43H,4,6-10,13-14,17-18,20,24-27,31-34H2,1-3H3/b15-11-,16-12-,19-5-,28-21+,29-22+,30-23-/t36-,37-,38-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

[(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate has a molecular weight of 658.96 g/mol, XLogP of 8.80, 30 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate is sourced from PubChem (CID 157007176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).