[(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate

C45H81O9P — CID 156971699

About [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate

[(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate (PubChem CID 156971699) has the molecular formula C45H81O9P and a molecular weight of 797.11 g/mol. Its IUPAC name is [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate
• PubChem CID: 156971699
• Molecular Formula: C45H81O9P
• Molecular Weight: 797.11 g/mol
• Exact Mass: 796.56
• IUPAC Name: [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate
• SMILES: CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C45H81O9P/c1-4-5-28-34-42-43(54-42)35-30-25-21-17-14-15-18-22-26-31-36-44(46)51-38-41(39-52-55(48,49)50)53-45(47)37-32-27-23-19-13-11-9-7-6-8-10-12-16-20-24-29-33-40(2)3/h14,17-18,22,25,30,40-43H,4-13,15-16,19-21,23-24,26-29,31-39H2,1-3H3,(H2,48,49,50)/b17-14-,22-18-,30-25-/t41-,42?,43?/m1/s1
• InChIKey: BWARQSXIUCGINB-HSWAZVMOSA-N
• XLogP: 12.59
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.11
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	2
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate?

The IUPAC name of [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate (CID 156971699) is [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate.

What is the SMILES notation for [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate?

The canonical SMILES for [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate is CCCCCC1OC1C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate?

The InChIKey is BWARQSXIUCGINB-HSWAZVMOSA-N. The full InChI is InChI=1S/C45H81O9P/c1-4-5-28-34-42-43(54-42)35-30-25-21-17-14-15-18-22-26-31-36-44(46)51-38-41(39-52-55(48,49)50)53-45(47)37-32-27-23-19-13-11-9-7-6-8-10-12-16-20-24-29-33-40(2)3/h14,17-18,22,25,30,40-43H,4-13,15-16,19-21,23-24,26-29,31-39H2,1-3H3,(H2,48,49,50)/b17-14-,22-18-,30-25-/t41-,42?,43?/m1/s1.

What are the key properties of [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate?

[(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate has a molecular weight of 797.11 g/mol, XLogP of 12.59, 39 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] 20-methylhenicosanoate is sourced from PubChem (CID 156971699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).