[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate

C43H74O8 — CID 157004478

About [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate

[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate (PubChem CID 157004478) has the molecular formula C43H74O8 and a molecular weight of 719.06 g/mol. Its IUPAC name is [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate
• PubChem CID: 157004478
• Molecular Formula: C43H74O8
• Molecular Weight: 719.06 g/mol
• Exact Mass: 718.54
• IUPAC Name: [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate
• SMILES: CC/C=C\C[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)[C@H](O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H74O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-34-42(48)50-37-39(36-44)51-43(49)35-29-33-41(47)40(46)32-27-23-21-20-22-26-31-38(45)30-25-6-4-2/h6,20-23,25-27,31-32,38-41,44-47H,3-5,7-19,24,28-30,33-37H2,1-2H3/b22-20+,23-21-,25-6-,31-26+,32-27-/t38-,39-,40+,41+/m0/s1
• InChIKey: YIAVDCVCTGGPQR-ILSAFHJTSA-N
• XLogP: 9.31
• TPSA: 133.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.06
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-icosanoyloxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The IUPAC name of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate (CID 157004478) is [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate.

What is the SMILES notation for [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The canonical SMILES for [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate is CC/C=C\C[C@H](O)/C=C/C=C/C=C\C=C/[C@@H](O)[C@H](O)CCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

The InChIKey is YIAVDCVCTGGPQR-ILSAFHJTSA-N. The full InChI is InChI=1S/C43H74O8/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-28-34-42(48)50-37-39(36-44)51-43(49)35-29-33-41(47)40(46)32-27-23-21-20-22-26-31-38(45)30-25-6-4-2/h6,20-23,25-27,31-32,38-41,44-47H,3-5,7-19,24,28-30,33-37H2,1-2H3/b22-20+,23-21-,25-6-,31-26+,32-27-/t38-,39-,40+,41+/m0/s1.

What are the key properties of [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate?

[(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate has a molecular weight of 719.06 g/mol, XLogP of 9.31, 35 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hydroxy-3-icosanoyloxypropan-2-yl] (5R,6R,7Z,9Z,11E,13E,15S,17Z)-5,6,15-trihydroxyicosa-7,9,11,13,17-pentaenoate is sourced from PubChem (CID 157004478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).