[(2S)-1-hydroxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate

C47H80O7 — CID 157008629

About [(2S)-1-hydroxy-3-(20-methylhenicosanoyloxy)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-(20-methylhenicosanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (PubChem CID 157008629) has the molecular formula C47H80O7 and a molecular weight of 757.15 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-(20-methylhenicosanoyloxy)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-(20-methylhenicosanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate
• PubChem CID: 157008629
• Molecular Formula: C47H80O7
• Molecular Weight: 757.15 g/mol
• Exact Mass: 756.59
• IUPAC Name: [(2S)-1-hydroxy-3-(20-methylhenicosanoyloxy)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)CCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C47H80O7/c1-4-5-26-34-43(49)35-28-22-18-16-19-23-29-36-44(50)37-30-25-32-39-47(52)54-45(40-48)41-53-46(51)38-31-24-20-15-13-11-9-7-6-8-10-12-14-17-21-27-33-42(2)3/h5,18-19,22-23,26,28-30,35-37,42-45,48-50H,4,6-17,20-21,24-25,27,31-34,38-41H2,1-3H3/b22-18-,23-19-,26-5-,35-28+,36-29+,37-30-/t43-,44-,45-/m0/s1
• InChIKey: GRYGIZXQRZMAFZ-LXZNKPSLSA-N
• XLogP: 11.53
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.15
LogP ≤ 5	11.53
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-(20-methylhenicosanoyloxy)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-(20-methylhenicosanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate (CID 157008629) is [(2S)-1-hydroxy-3-(20-methylhenicosanoyloxy)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-(20-methylhenicosanoyloxy)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-(20-methylhenicosanoyloxy)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)CCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2S)-1-hydroxy-3-(20-methylhenicosanoyloxy)propan-2-yl] (5Z,7R,8E,10Z,13Z,15E,17S,19Z)-7,17-dihydroxydocosa-5,8,10,13,15,19-hexaenoate?

The InChIKey is GRYGIZXQRZMAFZ-LXZNKPSLSA-N. The full InChI is InChI=1S/C47H80O7/c1-4-5-26-34-43(49)35-28-22-18-16-19-23-29-36-44(50)37-30-25-32-39-47(52)54-45(40-48)41-53-46(51)38-31-24-20-15-13-11-9-7-6-8-10-12-14-17-21-27-33-42(2)3/h5,18-19,22-23,26,28-30,35-37,42-45,48-50H,4,6-17,20-21,24-25,27,31-34,38-41H2,1-3H3/b22-18-,23-19-,26-5-,35-28+,36-29+,37-30-/t43-,44-,45-/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-(20-methylhenicosanoyloxy)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-(20-methylhenicosanoyloxy)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 757.15 g/mol, XLogP of 11.53, 37 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-(20-methylhenicosanoyloxy)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 157008629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).