[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

C43H70O5 — CID 131801944

About [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (PubChem CID 131801944) has the molecular formula C43H70O5 and a molecular weight of 667.03 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• PubChem CID: 131801944
• Molecular Formula: C43H70O5
• Molecular Weight: 667.03 g/mol
• Exact Mass: 666.52
• IUPAC Name: [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23-26,29-32,41,44H,3-10,12,14-16,21-22,27-28,33-40H2,1-2H3/b13-11-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m0/s1
• InChIKey: NBPTZMSSVWVHPD-HBQIWVRBSA-N
• XLogP: 11.95
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 33
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.03
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The IUPAC name of [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate (CID 131801944) is [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate.

What is the SMILES notation for [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The canonical SMILES for [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](O)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

The InChIKey is NBPTZMSSVWVHPD-HBQIWVRBSA-N. The full InChI is InChI=1S/C43H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-41(44)40-48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,23-26,29-32,41,44H,3-10,12,14-16,21-22,27-28,33-40H2,1-2H3/b13-11-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-/t41-/m0/s1.

What are the key properties of [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate?

[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate has a molecular weight of 667.03 g/mol, XLogP of 11.95, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate is sourced from PubChem (CID 131801944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).