[(2S)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] henicosanoate

C44H78O7 — CID 157004693

About [(2S)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] henicosanoate

[(2S)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] henicosanoate (PubChem CID 157004693) has the molecular formula C44H78O7 and a molecular weight of 719.10 g/mol. Its IUPAC name is [(2S)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2S)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] henicosanoate
• PubChem CID: 157004693
• Molecular Formula: C44H78O7
• Molecular Weight: 719.10 g/mol
• Exact Mass: 718.57
• IUPAC Name: [(2S)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] henicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC
• InChI: InChI=1S/C44H78O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30-36-43(48)50-38-42(47)39-51-44(49)37-31-35-41(46)34-29-25-22-20-21-24-28-33-40(45)32-27-6-4-2/h21-22,24-25,28-29,33-34,40-42,45-47H,3-20,23,26-27,30-32,35-39H2,1-2H3/b24-21-,25-22-,33-28+,34-29+/t40-,41-,42-/m0/s1
• InChIKey: MZOCAGLJAAQSQS-XKLIIZQESA-N
• XLogP: 10.95
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.10
LogP ≤ 5	10.95
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] henicosanoate?

The IUPAC name of [(2S)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] henicosanoate (CID 157004693) is [(2S)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] henicosanoate.

What is the SMILES notation for [(2S)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] henicosanoate?

The canonical SMILES for [(2S)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCC[C@@H](O)/C=C/C=C\C/C=C\C=C\[C@@H](O)CCCCC.

What is the InChIKey of [(2S)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] henicosanoate?

The InChIKey is MZOCAGLJAAQSQS-XKLIIZQESA-N. The full InChI is InChI=1S/C44H78O7/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30-36-43(48)50-38-42(47)39-51-44(49)37-31-35-41(46)34-29-25-22-20-21-24-28-33-40(45)32-27-6-4-2/h21-22,24-25,28-29,33-34,40-42,45-47H,3-20,23,26-27,30-32,35-39H2,1-2H3/b24-21-,25-22-,33-28+,34-29+/t40-,41-,42-/m0/s1.

What are the key properties of [(2S)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] henicosanoate?

[(2S)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] henicosanoate has a molecular weight of 719.10 g/mol, XLogP of 10.95, 37 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[(5R,6E,8Z,11Z,13E,15S)-5,15-dihydroxyicosa-6,8,11,13-tetraenoyl]oxy-2-hydroxypropyl] henicosanoate is sourced from PubChem (CID 157004693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).