[(2S)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexacosanoate

C61H115O13P — CID 134770671

About [(2S)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexacosanoate

[(2S)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexacosanoate (PubChem CID 134770671) has the molecular formula C61H115O13P and a molecular weight of 1087.55 g/mol. Its IUPAC name is [(2S)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [(2S)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexacosanoate
• PubChem CID: 134770671
• Molecular Formula: C61H115O13P
• Molecular Weight: 1087.55 g/mol
• Exact Mass: 1086.81
• IUPAC Name: [(2S)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexacosanoate
• SMILES: CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H115O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-54(62)71-51-53(52-72-75(69,70)74-61-59(67)57(65)56(64)58(66)60(61)68)73-55(63)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,41,43,53,56-61,64-68H,3-32,34,36-40,42,44-52H2,1-2H3,(H,69,70)/b35-33+,43-41+/t53-,56?,57-,58?,59?,60?,61?/m0/s1
• InChIKey: ULDYRJAJRJVMFY-XFHVMENQSA-N
• XLogP: 15.08
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 54
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1087.55
LogP ≤ 5	15.08
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)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexacosanoate?

The IUPAC name of [(2S)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexacosanoate (CID 134770671) is [(2S)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexacosanoate.

What is the SMILES notation for [(2S)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexacosanoate?

The canonical SMILES for [(2S)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexacosanoate is CCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexacosanoate?

The InChIKey is ULDYRJAJRJVMFY-XFHVMENQSA-N. The full InChI is InChI=1S/C61H115O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-54(62)71-51-53(52-72-75(69,70)74-61-59(67)57(65)56(64)58(66)60(61)68)73-55(63)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,35,41,43,53,56-61,64-68H,3-32,34,36-40,42,44-52H2,1-2H3,(H,69,70)/b35-33+,43-41+/t53-,56?,57-,58?,59?,60?,61?/m0/s1.

What are the key properties of [(2S)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexacosanoate?

[(2S)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexacosanoate has a molecular weight of 1087.55 g/mol, XLogP of 15.08, 54 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(5E,9E)-hexacosa-5,9-dienoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 134770671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).