[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-11-enoate

C45H81O13P — CID 134784372

About [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-11-enoate

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-11-enoate (PubChem CID 134784372) has the molecular formula C45H81O13P and a molecular weight of 861.10 g/mol. Its IUPAC name is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-11-enoate.

Molecular Properties

• Compound Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-11-enoate
• PubChem CID: 134784372
• Molecular Formula: C45H81O13P
• Molecular Weight: 861.10 g/mol
• Exact Mass: 860.54
• IUPAC Name: [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-11-enoate
• SMILES: CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,21,24,28,30,37,40-45,48-52H,3-16,19-20,22-23,25-27,29,31-36H2,1-2H3,(H,53,54)/b18-17+,24-21+,30-28+/t37?,40?,41-,42?,43?,44?,45?/m0/s1
• InChIKey: ZJWOLNUVYVDBFL-YQPDWXBXSA-N
• XLogP: 8.61
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	861.10
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-11-enoate?

The IUPAC name of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-11-enoate (CID 134784372) is [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-11-enoate.

What is the SMILES notation for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-11-enoate?

The canonical SMILES for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-11-enoate is CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCC/C=C/CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O.

What is the InChIKey of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-11-enoate?

The InChIKey is ZJWOLNUVYVDBFL-YQPDWXBXSA-N. The full InChI is InChI=1S/C45H81O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,21,24,28,30,37,40-45,48-52H,3-16,19-20,22-23,25-27,29,31-36H2,1-2H3,(H,53,54)/b18-17+,24-21+,30-28+/t37?,40?,41-,42?,43?,44?,45?/m0/s1.

What are the key properties of [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-11-enoate?

[2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-11-enoate has a molecular weight of 861.10 g/mol, XLogP of 8.61, 37 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4E,7E)-hexadeca-4,7-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (E)-icos-11-enoate is sourced from PubChem (CID 134784372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).