[(2R)-2-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 19-methylicosanoate

C44H78O6 — CID 157008323

About [(2R)-2-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 19-methylicosanoate

[(2R)-2-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 19-methylicosanoate (PubChem CID 157008323) has the molecular formula C44H78O6 and a molecular weight of 703.10 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 19-methylicosanoate
• PubChem CID: 157008323
• Molecular Formula: C44H78O6
• Molecular Weight: 703.10 g/mol
• Exact Mass: 702.58
• IUPAC Name: [(2R)-2-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 19-methylicosanoate
• SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C44H78O6/c1-4-5-6-7-24-29-34-41(45)35-30-25-20-17-18-22-27-32-37-44(48)50-39-42(46)38-49-43(47)36-31-26-21-16-14-12-10-8-9-11-13-15-19-23-28-33-40(2)3/h18,20,22,24-25,29-30,35,40-42,45-46H,4-17,19,21,23,26-28,31-34,36-39H2,1-3H3/b22-18-,25-20-,29-24-,35-30+/t41-,42-/m1/s1
• InChIKey: KUBOSCYSAXJGTB-VYFJJFJXSA-N
• XLogP: 11.84
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.10
LogP ≤ 5	11.84
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 [(2R)-2-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 19-methylicosanoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 19-methylicosanoate (CID 157008323) is [(2R)-2-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 19-methylicosanoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 19-methylicosanoate is CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-2-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 19-methylicosanoate?

The InChIKey is KUBOSCYSAXJGTB-VYFJJFJXSA-N. The full InChI is InChI=1S/C44H78O6/c1-4-5-6-7-24-29-34-41(45)35-30-25-20-17-18-22-27-32-37-44(48)50-39-42(46)38-49-43(47)36-31-26-21-16-14-12-10-8-9-11-13-15-19-23-28-33-40(2)3/h18,20,22,24-25,29-30,35,40-42,45-46H,4-17,19,21,23,26-28,31-34,36-39H2,1-3H3/b22-18-,25-20-,29-24-,35-30+/t41-,42-/m1/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 19-methylicosanoate?

[(2R)-2-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 19-methylicosanoate has a molecular weight of 703.10 g/mol, XLogP of 11.84, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxypropyl] 19-methylicosanoate is sourced from PubChem (CID 157008323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).