[(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] octadecanoate

C41H73O9P — CID 156966925

About [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] octadecanoate

[(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] octadecanoate (PubChem CID 156966925) has the molecular formula C41H73O9P and a molecular weight of 741.00 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] octadecanoate
• PubChem CID: 156966925
• Molecular Formula: C41H73O9P
• Molecular Weight: 741.00 g/mol
• Exact Mass: 740.50
• IUPAC Name: [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] octadecanoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC
• InChI: InChI=1S/C41H73O9P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-40(42)47-35-37(36-48-51(44,45)46)49-41(43)34-30-26-23-20-17-16-18-21-24-28-32-39-38(50-39)31-27-6-4-2/h16,18,20,23-24,28,37-39H,3-15,17,19,21-22,25-27,29-36H2,1-2H3,(H2,44,45,46)/b18-16-,23-20-,28-24-/t37-,38?,39?/m1/s1
• InChIKey: GATMXDMAQITOTD-BIJCQRPFSA-N
• XLogP: 11.17
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.00
LogP ≤ 5	11.17
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)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] octadecanoate?

The IUPAC name of [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] octadecanoate (CID 156966925) is [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] octadecanoate.

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

The canonical SMILES for [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC.

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

The InChIKey is GATMXDMAQITOTD-BIJCQRPFSA-N. The full InChI is InChI=1S/C41H73O9P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-40(42)47-35-37(36-48-51(44,45)46)49-41(43)34-30-26-23-20-17-16-18-21-24-28-32-39-38(50-39)31-27-6-4-2/h16,18,20,23-24,28,37-39H,3-15,17,19,21-22,25-27,29-36H2,1-2H3,(H2,44,45,46)/b18-16-,23-20-,28-24-/t37-,38?,39?/m1/s1.

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

[(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] octadecanoate has a molecular weight of 741.00 g/mol, XLogP of 11.17, 36 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropyl] octadecanoate is sourced from PubChem (CID 156966925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).