[(2S)-2-[(E)-docos-13-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] tetracosanoate

C55H105O13P — CID 134752899

About [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] tetracosanoate

[(2S)-2-[(E)-docos-13-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] tetracosanoate (PubChem CID 134752899) has the molecular formula C55H105O13P and a molecular weight of 1005.41 g/mol. Its IUPAC name is [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] tetracosanoate.

Molecular Properties

• Compound Name: [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] tetracosanoate
• PubChem CID: 134752899
• Molecular Formula: C55H105O13P
• Molecular Weight: 1005.41 g/mol
• Exact Mass: 1004.73
• IUPAC Name: [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] tetracosanoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C55H105O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(56)65-45-47(46-66-69(63,64)68-55-53(61)51(59)50(58)52(60)54(55)62)67-49(57)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,47,50-55,58-62H,3-17,19,21-46H2,1-2H3,(H,63,64)/b20-18+/t47-,50?,51-,52?,53?,54?,55?/m0/s1
• InChIKey: NMWYXOWEMHJEHP-XOWBIBRDSA-N
• XLogP: 12.96
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 49
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1005.41
LogP ≤ 5	12.96
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 [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] tetracosanoate?

The IUPAC name of [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] tetracosanoate (CID 134752899) is [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] tetracosanoate.

What is the SMILES notation for [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] tetracosanoate?

The canonical SMILES for [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] tetracosanoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O.

What is the InChIKey of [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] tetracosanoate?

The InChIKey is NMWYXOWEMHJEHP-XOWBIBRDSA-N. The full InChI is InChI=1S/C55H105O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(56)65-45-47(46-66-69(63,64)68-55-53(61)51(59)50(58)52(60)54(55)62)67-49(57)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h18,20,47,50-55,58-62H,3-17,19,21-46H2,1-2H3,(H,63,64)/b20-18+/t47-,50?,51-,52?,53?,54?,55?/m0/s1.

What are the key properties of [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] tetracosanoate?

[(2S)-2-[(E)-docos-13-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] tetracosanoate has a molecular weight of 1005.41 g/mol, XLogP of 12.96, 49 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(E)-docos-13-enoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] tetracosanoate is sourced from PubChem (CID 134752899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).